Molecule ID: 98605

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

Description: The molecule is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5. It has a role as a hapten.

SMILES: Cc1ccc(C)c(N=C=O)c1

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

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

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