Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	64935
Common Name:	2-nitroimidazole
Systematic Name:	2-nitro-1H-imidazole
RefMet Name:	2-Nitroimidazole
Synonyms:	2-nitroimidazole; Amicin; Azomycin; nitroimidazole [PubChem Synonyms]
Exact Mass:	113.0225 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C3H3N3O2
InChIKey:	YZEUHQHUFTYLPH-UHFFFAOYSA-N
ClassyFire superclass:	Organic 1,3-dipolar compounds [C0003630]
ClassyFire class:	Allyl-type 1,3-dipolar organic compounds [C0003631]
ClassyFire subclass:	Organic nitro compounds [C0001152]
ClassyFire direct parent:	Nitroaromatic compounds [C0004612]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cnc([nH]1)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10701
CHEBI ID:	67135
HMDB ID:	HMDB0245259
Natural Products Atlas ID:	NP018700
NP-MRD ID(NMR):	NP0004765
Plant Metabolite Hub(Pmhub):	MS000023781

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	79.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	71.82 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	0.16
Molar Refractivity:	25.17
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y