chempirical

5-Chloro-1-methyl-4-nitroimidazole

C4H4ClN3O2CAS 4897-25-0161.54 g/mol

Open in Covalent MOL file
NNN+OO−Cl
Aryl halideNitro

Properties

Molecular formula
C4H4ClN3O2
Molar mass
161.54 g/mol
Exact mass
160.9992 Da
Density
1.68 g/mL
Melting point
147–148 °C
logP
0.98Crippen estimate
Polar surface area
61.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
4897-25-0
SMILES
Cn1cnc([N+](=O)[O-])c1Cl
InChIKey
OSJUNMSWBBOTQU-UHFFFAOYSA-N
InChI
InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3

Weigh it out

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

Names and synonyms

10 names
  • 1H-Imidazole, 5-chloro-1-methyl-4-nitro-
  • Imidazole, 5-chloro-1-methyl-4-nitro-
  • 5-Chloro-1-methyl-4-nitro-1H-imidazole
  • 1-Methyl-4-nitro-5-chloroimidazole
  • 1-Methyl-5-chloro-4-nitroimidazole
  • S 50154-9
  • CMNI
  • P14
  • PCMNI
  • NSC 7852

Work with 5-Chloro-1-methyl-4-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

Azathioprine446-86-642 % similar 1-Methyl-4-nitroimidazole3034-41-141 % similar 2-Chloro-4-methyl-5-nitropyridine23056-33-940 % similar 2-Chloro-5-methyl-3-nitropyridine23056-40-840 % similar 2-Chloro-3-nitropyridine5470-18-840 % similar 2,5-Dichloro-3-nitropyridine21427-62-339 % similar 2-Chloro-3,5-dinitropyridine2578-45-239 % similar 2-Chloro-5-nitropyrimidine10320-42-038 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook