RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0112981
RefMet name2-Nitroimidazole
Systematic name2-nitro-1H-imidazole
SynonymsPubChem Synonyms
Exact mass113.022526 (neutral)
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View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC3H3N3O2View other entries in RefMet with this formula
Molecular descriptors
Molfile64935 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)
InChIKeyYZEUHQHUFTYLPH-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESc1cnc([nH]1)[N+](=O)[O-]
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Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassAllyl-type 1,3-dipolar organic compounds
Distribution of 2-Nitroimidazole in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting 2-Nitroimidazole
External Links
Pubchem CID10701
ChEBI ID67135
KEGG IDC14531
HMDB IDHMDB0245259
NPAtlas DBNP018700
Spectral data for 2-Nitroimidazole standards
NP-MRD ID(NMR)View NMR spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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