chempirical

2-Chloro-5-nitro-1,4-benzenediamine

C6H6ClN3O2CAS 26196-45-2187.58 g/mol

Open in Covalent MOL file
NH2N+OO−NH2Cl
Aryl halideNitroPrimary amine

Properties

Molecular formula
C6H6ClN3O2
Molar mass
187.58 g/mol
Exact mass
187.0149 Da
Melting point
156–157 °C
logP
1.41Crippen estimate
Polar surface area
95.2 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1

Identifiers

CAS number
26196-45-2
SMILES
Nc1cc([N+](=O)[O-])c(N)cc1Cl
InChIKey
VUNAQOGRLGNALG-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2

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Names and synonyms

9 names
  • 1,4-Benzenediamine, 2-chloro-5-nitro-
  • p-Phenylenediamine, 2-chloro-5-nitro-
  • 1,4-Diamino-2-nitro-5-chlorobenzene
  • 2-Chloro-4-amino-5-nitroaniline
  • 2,5-Diamino-4-chloronitrobenzene
  • 1,4-Diamino-5-chloro-2-nitrobenzene
  • 5-Chloro-2-nitro-1,4-phenylenediamine
  • 2-Chloro-5-nitro-p-phenylenediamine
  • 1-Amino-2-nitro-5-chloro-4-aminobenzene

Work with 2-Chloro-5-nitro-1,4-benzenediamine

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

4,5-Dichloro-2-nitrobenzenamine6641-64-183 % similar 2,5-Dichloro-4-nitrobenzenamine6627-34-580 % similar 5-Chloro-4-fluoro-2-nitrobenzenamine104222-34-671 % similar 5-Chloro-4-methyl-2-nitrobenzenamine7149-80-671 % similar 5-Chloro-2-methyl-4-nitrobenzenamine13852-51-261 % similar 2-Amino-4-chloro-5-nitrophenol6358-07-261 % similar 5-Chloro-2-nitro-4-(trifluoromethoxy)benzenamine914637-23-360 % similar 2-Chloro-4-nitroaniline121-87-957 % similar

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

Elsewhere

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