Molecule ID: 442849

IUPAC Name: 6-hydroxy-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one

Description: The molecule is a member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens). It has a role as a mycotoxin. It is a member of isoindoles and a member of phenols.

SMILES: COc1c(C)c(O)cc2c1CN=C2O

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

InChI: InChI=1S/C10H11NO3/c1-5-8(12)3-6-7(9(5)14-2)4-11-10(6)13/h3,12H,4H2,1-2H3,(H,11,13)

Molecular Properties:
- Polar Surface Area: 58.6 Ų
- LogP: 0.8