Molecule ID: 137096

IUPAC Name: 1-isocyanato-2,3-dimethylbenzene

Description: The molecule is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 3. It has a role as a hapten.

SMILES: Cc1cccc(N=C=O)c1C

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

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

Molecular Properties:
- Polar Surface Area: 29.4 Ų
- LogP: 3.5