5,7-dimethyl-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 796135
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C1(=O)NCc2c1c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)CNC2=O
• InChI: InChI=1S/C10H11NO/c1-6-3-7(2)9-8(4-6)5-11-10(9)12/h3-4H,5H2,1-2H3,(H,11,12)
• InChIKey: JCVCYSCIUMTCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5,7-dimethyl-2,3-dihydroisoindol-1-one
• Synonyms: 5,7-DiMethylisoindolin-1-one

Database IDs

• CAS Number: 66241-38-1

CALCULATED PROPERTIES

• Acid pKa: 14.459379
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8256321
• LogD (pH = 7.4): 1.8256322
• Log P: 1.8256322
• Molar Refractivity: 48.6701 cm^3
• Polarizability: 17.794514 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%