2-(2,5-dimethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 56205
• Molecular Formular: C17H13NO6
• Molecular Mass: 327.28822
• Monoisotopic Mass: 327.07428714
• SMILES: C1(=O)c2c(C(=O)N1c1cc(ccc1OC)OC)ccc(c2)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)OC
• InChI: InChI=1S/C17H13NO6/c1-23-10-4-6-14(24-2)13(8-10)18-15(19)11-5-3-9(17(21)22)7-12(11)16(18)20/h3-8H,1-2H3,(H,21,22)
• InChIKey: WKLYWDNMSBCVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(2,5-Dimethoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD01615561
• PubChem SID: 162060968
• PubChem CID: 9539343

CALCULATED PROPERTIES

• Acid pKa: 3.4898796
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.084105745
• LogD (pH = 7.4): -1.4610857
• Log P: 1.917298
• Molar Refractivity: 84.1717 cm^3
• Polarizability: 31.543814 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false