chempirical

Nitroimidazole

C3H3N3O2CAS 3034-38-6113.08 g/mol

Open in Covalent MOL file
ON+O−NHN
Nitro

Properties

Molecular formula
C3H3N3O2
Molar mass
113.08 g/mol
Exact mass
113.0225 Da
Melting point
303 °C (decomposes)
logP
0.32Crippen estimate
Polar surface area
71.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
3034-38-6
SMILES
O=[N+]([O-])c1cnc[nH]1
InChIKey
VYDWQPKRHOGLPA-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • 1H-Imidazole, 5-nitro-
  • Imidazole, 4-nitro-
  • 1H-Imidazole, 4-nitro-
  • Imidazole, 4(or 5)-nitro-
  • 5-Nitro-1H-imidazole
  • 4-Nitroimidazole
  • 5-Nitroimidazole
  • 4(5)-Nitroimidazole
  • 1H-5-Nitroimidazole
  • 1H-4-Nitroimidazole
  • NSC 50359
  • 4-Nitro-1H-imidazole

Work with Nitroimidazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Dinitroimidazole5213-49-047 % similar 2-Chloro-4-nitroimidazole57531-37-044 % similar 2-Bromo-4-nitroimidazole65902-59-244 % similar 2-Methyl-5-nitroimidazole696-23-144 % similar 2-Methyl-5-nitroimidazole88054-22-244 % similar 3-Nitro-1,2,4-triazole24807-55-441 % similar 5-Methyl-4-nitroimidazole14003-66-840 % similar 4-Nitropyridine1122-61-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Nitropyrazole2075-46-9 3-Nitropyrazole26621-44-3 1,2,4-Triazine-3,5(2H,4H)-dione461-89-2 1,2,4-Triazole-3-carboxylic acid4928-87-4 2-Nitroimidazole527-73-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia