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

• ChemBase ID: 71529
• Molecular Formular: C11H5Cl6NO4
• Molecular Mass: 427.8797
• Monoisotopic Mass: 424.83497373
• SMILES: C12(C(C(C3C1C(=O)N(C3=O)CC(=O)O)(C(=C2Cl)Cl)Cl)(Cl)Cl)Cl
• Canonical SMILES: OC(=O)CN1C(=O)C2C(C1=O)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C11H5Cl6NO4/c12-5-6(13)10(15)4-3(9(5,14)11(10,16)17)7(21)18(8(4)22)1-2(19)20/h3-4H,1H2,(H,19,20)
• InChIKey: GBINUSMYWOVERC-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}acetic acid
• IUPAC Traditional name: {1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}acetic acid
• Synonyms: (4,5,6,7,8,8-Hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)acetic acid

Database IDs

• PubChem SID: 162103628
• PubChem CID: 12293773

CALCULATED PROPERTIES

• Acid pKa: 2.791754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5139837
• LogD (pH = 7.4): -1.3606229
• Log P: 2.1340623
• Molar Refractivity: 81.5007 cm^3
• Polarizability: 32.195175 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT