4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 56144
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: c1ccc2C(=O)N(C(=O)c2c1)C1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCC(CC1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H15NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-4,9-10H,5-8H2,(H,19,20)
• InChIKey: GRBJIELRAWTDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid
• Synonyms: 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD01105298
• PubChem SID: 162060907
• PubChem CID: 4181664

CALCULATED PROPERTIES

• Acid pKa: 3.6846347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12546378
• LogD (pH = 7.4): -1.3724843
• Log P: 1.9391141
• Molar Refractivity: 71.4656 cm^3
• Polarizability: 26.869951 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false