2-(4-oxocyclohexyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 797818
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1ccc2C(=O)N(C(=O)c2c1)C1CCC(=O)CC1
• Canonical SMILES: O=C1N(C2CCC(=O)CC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C14H13NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9H,5-8H2
• InChIKey: PWUJQPNLEZZILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxocyclohexyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-oxocyclohexyl)isoindole-1,3-dione
• Synonyms: 2-(4-Oxo-cyclohexyl)-isoindole-1,3-dione

Database IDs

• CAS Number: 104618-32-8

CALCULATED PROPERTIES

• Acid pKa: 19.41491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5371519
• LogD (pH = 7.4): 1.5371519
• Log P: 1.5371519
• Molar Refractivity: 65.8671 cm^3
• Polarizability: 24.552073 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%