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

• ChemBase ID: 309986
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C1(=O)NCc2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C9H9NO/c1-6-2-3-7-5-10-9(11)8(7)4-6/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: HFFIGYBPDNKEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 6-methyl-2,3-dihydroisoindol-1-one
• Synonyms: 6-METHYL-2,3-DIHYDRO-ISOINDOL-1-ONE; 6-methyl-1-isoindolinone

Database IDs

• CAS Number: 3484-35-3
• MDL Number: MFCD09056840

CALCULATED PROPERTIES

• Acid pKa: 13.80971
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3122108
• LogD (pH = 7.4): 1.3122107
• Log P: 1.3122109
• Molar Refractivity: 43.6289 cm^3
• Polarizability: 16.029306 Å^3
• Polar Surface Area: 29.1 Å^2

PROPERTIES

Product Information

• Purity: 98%