4,10-dibromotetracyclo[6.3.0.02,6.05,9]undecane-3,11-dione

• ChemBase ID: 261675
• Molecular Formular: C11H10Br2O2
• Molecular Mass: 334.0039
• Monoisotopic Mass: 331.90475356
• SMILES: C12C3C(=O)C(C4C(C2CC34)C(C1=O)Br)Br
• Canonical SMILES: O=C1C(Br)C2C3C1C1C(C2C(C1=O)Br)C3
• InChI: InChI=1S/C11H10Br2O2/c12-8-4-2-1-3-5(4)9(13)11(15)7(3)6(2)10(8)14/h2-9H,1H2
• InChIKey: ASRUXQHQIUKJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,10-dibromotetracyclo[6.3.0.0^2,^6.0^5,^9]undecane-3,11-dione
• IUPAC Traditional name: 4,10-dibromotetracyclo[6.3.0.0^2,^6.0^5,^9]undecane-3,11-dione
• Synonyms: 4,10-dibromotetracyclo[6.3.0.0^{2,6}.0^{5,9}]undecane-3,11-dione

Database IDs

• MDL Number: MFCD00498127
• PubChem SID: 164317585
• PubChem CID: 276355

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2012289
• Log P: 2.2012289
• Molar Refractivity: 61.124 cm^3
• Polarizability: 24.09264 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.137259
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2012289

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.057

Product Information

• Purity: 95%