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Record Information

Version

2.0

Creation Date

2015-09-08 17:49:11 -0600

Update Date

2015-09-08 17:49:11 -0600

Secondary Accession Numbers

ECMDB24086

Identification

Name:

N1-Methyl-2-pyridone-5-carboxamide

Description

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms:

Value	Source
1-Methyl-5-carboxylamide-2-pyridone	ChEBI
N'-methyl-2-pyridone-5-carboxamide	ChEBI
N(1)-Methyl-2-pyridone-5-carboxamide	ChEBI
N-Methyl-2-pyridone-5-carboxamide	ChEBI
N'Methyl-2-pyridone-5-carboxamide	HMDB

Chemical Formula:

C₇H₈N₂O₂

Weight:

Average: 152.1506
Monoisotopic: 152.05857751

InChI Key:

JLQSXXWTCJPCBC-UHFFFAOYSA-N

InChI:

InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)

CAS number:

Not Available

IUPAC Name:

1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

Traditional IUPAC Name:

1-methyl-6-oxopyridine-3-carboxamide

SMILES:

CN1C=C(C=CC1=O)C(N)=O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Nicotinamides

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Nicotinamide
Dihydropyridine
Pyridinone
Hydropyridine
Heteroaromatic compound
Lactam
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

methylpyridines (CHEBI:27410 )
pyridone (CHEBI:27410 )
pyridinecarboxamide (CHEBI:27410 )

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	41.4 g/L	ALOGPS
logP	-0.96	ALOGPS
logP	-1.1	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	15.93	ChemAxon
pKa (Strongest Basic)	1.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.4 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.76 m³·mol⁻¹	ChemAxon
Polarizability	14.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

SMPDB Pathways:

Not Available

KEGG Pathways:

Not Available

EcoCyc Pathways:

Not Available

Concentrations

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zg0-4900000000-83295d8ad70d3d55646e	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0gdi-9000000000-6078413def74bf56f076	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-3900000000-36bf456e144d30bcfd8c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0n4i-9300000000-af2a0597ef17437f3f98	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-fb97e1ad0bf72b8f81ef	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-0900000000-3df31b2e00bc83a4103e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4j-9500000000-843d3cb23381be7a74be	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-e43af86f5bf6d3983d06	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-b64dc5db3a8f82da3c8f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ik9-1900000000-7da53351adedc1e67e49	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zir-9300000000-28053d0ec9ded55ae3cf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-e93df4f3c2c8f4de0322	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-2900000000-36e016881280d17eaae6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-282653b830a8366d9872	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-a9caea9efa55584355b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-0900000000-d5151b931abbde60cc77	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-6e22a1ee0ef6d5f765b1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0900000000-3eb746bbbe14af3a4899	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pbi-1900000000-7d7d3dada7dd4c01c714	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-03f374d0eab3d5245833	View in MoNA
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	27410
HMDB ID	HMDB0004193
Pubchem Compound ID	69698
Kegg ID	C05842
ChemSpider ID	62899
Wikipedia ID	N1-Methyl-2-pyridone-5-carboxamide
BioCyc ID	Not Available

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N1-Methyl-2-pyridone-5-carboxamide (M2MDB006203)

Structure for #<Compound:0xa3a2ca30>