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

• ChemBase ID: 35144
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: N1(C(=O)C2C(C1=O)CC=CC2)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C1N(c2cccc(c2)C(=O)O)C(=O)C2C1CC=CC2
• InChI: InChI=1S/C15H13NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h1-5,8,11-12H,6-7H2,(H,19,20)
• InChIKey: ACDDAJZIJAAEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00523810
• PubChem SID: 160998451
• PubChem CID: 2858454

CALCULATED PROPERTIES

• Acid pKa: 3.8930302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0827921
• LogD (pH = 7.4): -1.5219711
• Log P: 1.6952082
• Molar Refractivity: 71.8773 cm^3
• Polarizability: 26.99461 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