3,7-dibromobicyclo[3.3.1]nonane-2,6-dione

• ChemBase ID: 85217
• Molecular Formular: C9H10Br2O2
• Molecular Mass: 309.9825
• Monoisotopic Mass: 307.90475356
• SMILES: O=C1C2CC(CC1Br)C(=O)C(C2)Br
• Canonical SMILES: O=C1C(Br)CC2CC1CC(C2=O)Br
• InChI: InChI=1S/C9H10Br2O2/c10-6-2-4-1-5(9(6)13)3-7(11)8(4)12/h4-7H,1-3H2
• InChIKey: ZTVHTPMZYCHYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione
• IUPAC Traditional name: 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione
• Synonyms: 3,7-dibromobicyclo[3.3.1]nonane-2,6-dione

Database IDs

• MDL Number: MFCD00690729
• PubChem SID: 162072333
• PubChem CID: 2795226

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.7138343
• LogD (pH = 7.4): 2.7138343
• Log P: 2.7138343
• Molar Refractivity: 55.89 cm^3
• Polarizability: 21.886856 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.143301
• H Acceptors: 2