1H-isochromen-1-one

• ChemBase ID: 127889
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: O=c1occc2c1cccc2
• Canonical SMILES: O=c1occc2c1cccc2
• InChI: InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
• InChIKey: IQZZFVDIZRWADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-isochromen-1-one
• IUPAC Traditional name: isocoumarin
• Synonyms: Iso-coumarin; 1H-2-Benzopyran-1-one; 3,4-Benzo-2-pyrone; Isocoumarin

Database IDs

• CAS Number: 491-31-6
• PubChem SID: 162222206
• PubChem CID: 68108
• CHEMBL: 457811
• Chemspider ID: 61416
• Wikipedia Title: Isocoumarin

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0533903
• LogD (pH = 7.4): 2.0533903
• Log P: 2.0533903
• Molar Refractivity: 41.486 cm^3
• Polarizability: 15.686422 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true