3-(5-methyl-1,3-dioxo-octahydro-1H-isoindol-2-yl)benzoic acid

• ChemBase ID: 71520
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1(cc(ccc1)C(=O)O)N1C(=O)C2C(CCC(C)C2)C1=O
• Canonical SMILES: CC1CCC2C(C1)C(=O)N(C2=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H17NO4/c1-9-5-6-12-13(7-9)15(19)17(14(12)18)11-4-2-3-10(8-11)16(20)21/h2-4,8-9,12-13H,5-7H2,1H3,(H,20,21)
• InChIKey: WOFONWUCBAKESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,3-dioxo-octahydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 3-(5-methyl-1,3-dioxo-hexahydroisoindol-2-yl)benzoic acid
• Synonyms: 3-(5-Methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoic acid

Database IDs

• PubChem SID: 162103712
• PubChem CID: 5093526

CALCULATED PROPERTIES

• Acid pKa: 3.8930438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7317439
• LogD (pH = 7.4): -0.87302446
• Log P: 2.3441489
• Molar Refractivity: 75.3093 cm^3
• Polarizability: 29.07374 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT