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Record Information
Version	2.0
Creation Date	2015-06-08 16:27:26 -0600
Update Date	2015-08-05 16:22:05 -0600
Secondary Accession Numbers	ECMDB23897
Identification
Name:	beta-Lactam
Description	A lactam in which the amide bond is contained within a four-membered ring, which includes the amide nitrogen and the carbonyl carbon
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xae79feb0> Close
Synonyms:	1-Nitroethane b-Lactam Nitroethan β-Lactam
Chemical Formula:	C2H5NO2
Weight:	Average: 75.0666 Monoisotopic: 75.032028409
InChI Key:	MCSAJNNLRCFZED-UHFFFAOYSA-N
InChI:	InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
CAS number:	Not Available
IUPAC Name:	nitroethane
Traditional IUPAC Name:	nitroethane
SMILES:	CCN(=O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
Kingdom	Organic compounds
Super Class	Organic 1,3-dipolar compounds
Class	Allyl-type 1,3-dipolar organic compounds
Sub Class	Organic nitro compounds
Direct Parent	C-nitro compounds
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Substituents	C-nitro compound Propargyl-type 1,3-dipolar organic compound Organic oxoazanium Organic nitrogen compound Organic oxygen compound Organopnictogen compound Organic oxide Hydrocarbon derivative Organonitrogen compound Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	nitroalkane (CHEBI:16268 ) a small molecule (CPD-12077 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 27.2 g/L ALOGPS logP 0.45 ALOGPS logP 0.38 ChemAxon logS -0.44 ALOGPS pKa (Strongest Acidic) 8.7 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 45.82 Ų ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 17.34 m³·mol⁻¹ ChemAxon Polarizability 6.54 ų ChemAxon Number of Rings 0 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:	beta-Lactam + Water <> Substituted beta-amino acid
SMPDB Pathways:	Not Available
KEGG Pathways:	Penicillin and cephalosporin biosynthesis ec00311 beta-Lactam resistance ec00312
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 splash10-004i-9000000000-940daaadad8b27575a28 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-004i-9000000000-83e660ca5faa16ab9934 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-03di-9000000000-83040018f6f4a758a847 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-03dl-9000000000-e35195aa29a556f05aca View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a4i-9000000000-4ceda5dad2dced3e458a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4i-9000000000-45d162545d2ef4de936a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4l-9000000000-3f5db0ec2c8aa30b5d87 View in MoNA MS Mass Spectrum (Electron Ionization) splash10-004i-9000000000-888e96b912dd889ca58a 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 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H 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 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H 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 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 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C 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 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C 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
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 16268 HMDB ID Not Available Pubchem Compound ID 6587 Kegg ID C01866 ChemSpider ID Not Available Wikipedia ID Nitroethane BioCyc ID Not Available