Molecule ID: 4389663

IUPAC Name: 4-isocyanato-1,2-dimethylbenzene

Description: The molecule is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 3 and 4. It has a role as a hapten.

SMILES: Cc1ccc(N=C=O)cc1C

SELFIES: [C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][Ring1][=Branch2][C]

InChI: InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3

Molecular Properties:
- Polar Surface Area: 29.4 Ų
- LogP: 4.0