Molecule ID: 3492022

IUPAC Name: 1-isocyanato-2-methoxy-4-nitrobenzene

Description: The molecule is an isocyanate having a 2-methoxy-4-nitrophenyl group attached to the nitrogen. It has a role as a hapten. It is a member of isocyanates and a member of 3-nitroanisoles.

SMILES: COc1cc([N+](=O)[O-])ccc1N=C=O

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

InChI: InChI=1S/C8H6N2O4/c1-14-8-4-6(10(12)13)2-3-7(8)9-5-11/h2-4H,1H3

Molecular Properties:
- Polar Surface Area: 84.5 Ų
- LogP: 2.5