2-cyclopentyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 17582
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c12c(CN(C2=O)C2CCCC2)cccc1C(=O)O
• Canonical SMILES: O=C1N(Cc2c1c(ccc2)C(=O)O)C1CCCC1
• InChI: InChI=1S/C14H15NO3/c16-13-12-9(4-3-7-11(12)14(17)18)8-15(13)10-5-1-2-6-10/h3-4,7,10H,1-2,5-6,8H2,(H,17,18)
• InChIKey: KLAMZNJTPDLNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopentyl-3-oxo-1H-isoindole-4-carboxylic acid
• Synonyms: 2-Cyclopentyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06653224
• PubChem SID: 160980889
• PubChem CID: 4715429

CALCULATED PROPERTIES

• Acid pKa: 3.6136298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15246305
• LogD (pH = 7.4): -1.3035132
• Log P: 2.0347502
• Molar Refractivity: 67.1538 cm^3
• Polarizability: 25.09981 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false