2-(4-carboxycyclohexyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 56193
• Molecular Formular: C16H15NO6
• Molecular Mass: 317.2934
• Monoisotopic Mass: 317.08993721
• SMILES: c1c(cc2c(C(=O)N(C2=O)C2CCC(CC2)C(=O)O)c1)C(=O)O
• Canonical SMILES: OC(=O)C1CCC(CC1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C16H15NO6/c18-13-11-6-3-9(16(22)23)7-12(11)14(19)17(13)10-4-1-8(2-5-10)15(20)21/h3,6-8,10H,1-2,4-5H2,(H,20,21)(H,22,23)
• InChIKey: VETXSEAXMHXZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carboxycyclohexyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-carboxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(4-Carboxycyclohexyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD12197719
• PubChem SID: 162060956
• PubChem CID: 46779174

CALCULATED PROPERTIES

• Acid pKa: 3.1847425
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4065785
• LogD (pH = 7.4): -5.158683
• Log P: 1.5966971
• Molar Refractivity: 78.7218 cm^3
• Polarizability: 29.315937 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false