2-(5-bromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid

• ChemBase ID: 71489
• Molecular Formular: C15H8BrNO4
• Molecular Mass: 346.13232
• Monoisotopic Mass: 344.96366974
• SMILES: c1ccc(c(c1)N1C(=O)c2c(C1=O)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)C(=O)N(C2=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H8BrNO4/c16-8-5-6-9-11(7-8)14(19)17(13(9)18)12-4-2-1-3-10(12)15(20)21/h1-7H,(H,20,21)
• InChIKey: TZYBWCVCNGCYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
• Synonyms: 2-(5-Bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid

Database IDs

• PubChem SID: 162103997
• PubChem CID: 687292

CALCULATED PROPERTIES

• Acid pKa: 3.337751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85441524
• LogD (pH = 7.4): -0.4164355
• Log P: 3.001393
• Molar Refractivity: 78.8681 cm^3
• Polarizability: 29.353762 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT