3-(5-methyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid

• ChemBase ID: 56159
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1(cc(C(=O)O)ccc1)N1C(=O)C2CC(=CCC2C1=O)C
• Canonical SMILES: CC1=CCC2C(C1)C(=O)N(C2=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H15NO4/c1-9-5-6-12-13(7-9)15(19)17(14(12)18)11-4-2-3-10(8-11)16(20)21/h2-5,8,12-13H,6-7H2,1H3,(H,20,21)
• InChIKey: WLWQYSFAQFCNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoic acid
• Synonyms: 3-(5-Methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD00523295
• PubChem SID: 162060922
• PubChem CID: 46779165

CALCULATED PROPERTIES

• Acid pKa: 3.8930311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32615322
• LogD (pH = 7.4): -1.2786099
• Log P: 1.9385694
• Molar Refractivity: 76.1593 cm^3
• Polarizability: 28.82666 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