2-{1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl}benzoic acid

• ChemBase ID: 71530
• Molecular Formular: C16H7Cl6NO4
• Molecular Mass: 489.94908
• Monoisotopic Mass: 486.85062379
• SMILES: C(=O)(c1c(cccc1)N1C(=O)C2C3(C(C(C2C1=O)(C(=C3Cl)Cl)Cl)(Cl)Cl)Cl)O
• Canonical SMILES: O=C1N(C(=O)C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H7Cl6NO4/c17-9-10(18)15(20)8-7(14(9,19)16(15,21)22)11(24)23(12(8)25)6-4-2-1-3-5(6)13(26)27/h1-4,7-8H,(H,26,27)
• InChIKey: NVFWZESBBLXBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}benzoic acid
• IUPAC Traditional name: 2-{1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}benzoic acid
• Synonyms: 2-(4,5,6,7,8,8-Hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)benzoic acid

Database IDs

• PubChem SID: 162103713
• PubChem CID: 12685563

CALCULATED PROPERTIES

• Acid pKa: 3.3581252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8440529
• LogD (pH = 7.4): 0.5584237
• Log P: 3.9716206
• Molar Refractivity: 102.4499 cm^3
• Polarizability: 39.656597 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT