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

• ChemBase ID: 285144
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C1CC(=O)CCC1
• Canonical SMILES: O=C1CCCC(C1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H13NO3/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(15)18/h1-2,6-7,9H,3-5,8H2
• InChIKey: OGGPZZFCSMEQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19373871
• PubChem SID: 180670675
• PubChem CID: 71695475

CALCULATED PROPERTIES

• Acid pKa: 19.520586
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6930593
• LogD (pH = 7.4): 1.6930593
• Log P: 1.6930593
• Molar Refractivity: 65.7131 cm^3
• Polarizability: 24.552065 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.399

Product Information

• Purity: 95%