Molecule ID: 6

IUPAC Name: 1-chloro-2,4-dinitrobenzene

Description: The molecule is a C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has a role as an epitope, an allergen and a sensitiser. It is a C-nitro compound and a member of monochlorobenzenes.

SMILES: O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1

SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]

InChI: InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

Molecular Properties:
- Polar Surface Area: 91.6 Ų
- LogP: 2.3