3-{8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl}benzoic acid

• ChemBase ID: 71505
• Molecular Formular: C16H13Br2NO4
• Molecular Mass: 443.08672
• Monoisotopic Mass: 440.9211319
• SMILES: c1cc(C(=O)O)cc(c1)N1C(=O)C2C(C1=O)C1C(C(C2C1)Br)Br
• Canonical SMILES: BrC1C(Br)C2CC1C1C2C(=O)N(C1=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H13Br2NO4/c17-12-8-5-9(13(12)18)11-10(8)14(20)19(15(11)21)7-3-1-2-6(4-7)16(22)23/h1-4,8-13H,5H2,(H,22,23)
• InChIKey: AQAXYDDYNVXYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl}benzoic acid
• IUPAC Traditional name: 3-{8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl}benzoic acid
• Synonyms: 3-(5,6-Dibromo-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoic acid

Database IDs

• PubChem SID: 162103620
• PubChem CID: 5196360

CALCULATED PROPERTIES

• Acid pKa: 3.893032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8849168
• LogD (pH = 7.4): -0.7198463
• Log P: 2.497333
• Molar Refractivity: 88.4007 cm^3
• Polarizability: 34.15037 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT