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

• ChemBase ID: 56151
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: c1c(c2c(cc1)C(=O)N(C2=O)c1ccc(cc1)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)c(C)ccc2
• InChI: InChI=1S/C16H11NO4/c1-9-3-2-4-12-13(9)15(19)17(14(12)18)11-7-5-10(6-8-11)16(20)21/h2-8H,1H3,(H,20,21)
• InChIKey: WNSDQNTZZXCIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197709
• PubChem SID: 162060914
• PubChem CID: 9539370

CALCULATED PROPERTIES

• Acid pKa: 4.014863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2508433
• LogD (pH = 7.4): -0.40442178
• Log P: 2.7460618
• Molar Refractivity: 76.2865 cm^3
• Polarizability: 28.208525 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