3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methylbenzoic acid

• ChemBase ID: 311178
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: N1(C(=O)c2c(C1=O)cccc2)c1cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1ccc(cc1N1C(=O)c2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C16H11NO4/c1-9-6-7-10(16(20)21)8-13(9)17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,1H3,(H,20,21)
• InChIKey: ANMZERJXLKKHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid
• Synonyms: 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylbenzoic acid

Database IDs

• CAS Number: 420101-13-9
• MDL Number: MFCD01158906

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3349693
• LogD (pH = 7.4): -0.35112935
• Log P: 2.7460618
• Molar Refractivity: 76.2865 cm^3
• Polarizability: 28.20814 Å^3
• Polar Surface Area: 74.68 Å^2