1H-IMIDAZOLE, 2-METHYL-4-NITRO-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 24AG2WW15W
EPA CompTox DTXSID2061010

Structure

InChI Key FFYTTYVSDVWNMY-UHFFFAOYSA-N
Smiles Cc1ncc([nH]1)[N+]([O-])=O
InChI
InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5N3O2
Molecular Weight 127.04
AlogP 0.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 71.82
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 696-23-1
NORMAN SUSDAT
FDA SRS 24AG2WW15W
PubChem 12760
ChemSpider 12236.0
CONTENTS