Molecule ID: 66011

IUPAC Name: 1-(bromomethyl)-4-nitrobenzene

Description: The molecule is a C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position. It has a role as an allergen and a sensitiser. It is a C-nitro compound and a member of benzyl bromides.

SMILES: O=[N+]([O-])c1ccc(CBr)cc1

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

InChI: InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

Molecular Properties:
- Polar Surface Area: 45.8 Ų
- LogP: 2.7