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

• ChemBase ID: 71501
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1ccc(c(c1)N1C(=O)C2C(C1=O)CC=CC2)C(=O)O
• Canonical SMILES: O=C1C2CC=CCC2C(=O)N1c1ccccc1C(=O)O
• InChI: InChI=1S/C15H13NO4/c17-13-9-5-1-2-6-10(9)14(18)16(13)12-8-4-3-7-11(12)15(19)20/h1-4,7-10H,5-6H2,(H,19,20)
• InChIKey: LUZTXPDVLZQZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103619
• PubChem CID: 2859126

CALCULATED PROPERTIES

• Acid pKa: 3.3588698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43166542
• LogD (pH = 7.4): -1.7177471
• Log P: 1.6952082
• Molar Refractivity: 71.8773 cm^3
• Polarizability: 26.997055 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT