4-methyl-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 796938
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C1(=O)NCc2c1cccc2C
• Canonical SMILES: O=C1NCc2c1cccc2C
• InChI: InChI=1S/C9H9NO/c1-6-3-2-4-7-8(6)5-10-9(7)11/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: BXUBVWIYNGVGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 4-methyl-2,3-dihydroisoindol-1-one
• Synonyms: 4-Methylisoindolin-1-one

Database IDs

• CAS Number: 65399-01-1

CALCULATED PROPERTIES

• Acid pKa: 14.115511
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3122108
• LogD (pH = 7.4): 1.3122108
• Log P: 1.3122109
• Molar Refractivity: 43.6289 cm^3
• Polarizability: 16.029566 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%