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

• ChemBase ID: 276277
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C1CC(=O)CC1
• Canonical SMILES: O=C1CCC(C1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H11NO3/c15-9-6-5-8(7-9)14-12(16)10-3-1-2-4-11(10)13(14)17/h1-4,8H,5-7H2
• InChIKey: RTIZJQCGWLDNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18910252
• PubChem SID: 164332187
• PubChem CID: 54594098

CALCULATED PROPERTIES

• Acid pKa: 19.174965
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2484907
• LogD (pH = 7.4): 1.2484907
• Log P: 1.2484907
• Molar Refractivity: 61.1121 cm^3
• Polarizability: 22.720463 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%