chempirical

2,4-Dinitroimidazole

C3H2N4O4CAS 5213-49-0158.07 g/mol

Open in Covalent MOL file
ON+O−NN+OO−NH
Nitro

Properties

Molecular formula
C3H2N4O4
Molar mass
158.07 g/mol
Exact mass
158.0076 Da
Density
1.64 g/mL
Melting point
271–271.5 °C
logP
0.23Crippen estimate
Polar surface area
115.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
5213-49-0
SMILES
O=[N+]([O-])c1cnc([N+](=O)[O-])[nH]1
InChIKey
FLDSOXFRYVOGFK-UHFFFAOYSA-N
InChI
InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)

Weigh it out

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

Names and synonyms

11 names
  • 1H-Imidazole, 2,5-dinitro-
  • Imidazole, 2,4-dinitro-
  • 1H-Imidazole, 2,4-dinitro-
  • Imidazole, 2,4(or 2,5)-dinitro-
  • 2,5-Dinitro-1H-imidazole
  • KA 121
  • 2,5-Dinitroimidazole
  • 2,4(5)-Dinitroimidazole
  • NSC 342704
  • 2,4-Dinitro-1H-imidazole
  • 2,4-Dinitro-3H-imidazole

Work with 2,4-Dinitroimidazole

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-Chloro-4-nitroimidazole57531-37-061 % similar 2-Bromo-4-nitroimidazole65902-59-261 % similar 2-Methyl-5-nitroimidazole696-23-161 % similar 2-Methyl-5-nitroimidazole88054-22-261 % similar Nitroimidazole3034-38-647 % similar 2-Nitroimidazole527-73-147 % similar 2-Chloro-5-nitropyrimidine10320-42-039 % similar 3-Nitro-1,2,4-triazole24807-55-439 % similar

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

Elsewhere

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