6-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 82030
• Molecular Formular: C10H14Br2O
• Molecular Mass: 310.02556
• Monoisotopic Mass: 307.94113907
• SMILES: O=C1C2(C(C(C1)CC2Br)(CBr)C)C
• Canonical SMILES: BrCC1(C)C2CC(C1(C)C(=O)C2)Br
• InChI: InChI=1S/C10H14Br2O/c1-9(5-11)6-3-7(12)10(9,2)8(13)4-6/h6-7H,3-5H2,1-2H3
• InChIKey: SPFMPLHTTYXRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 6-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: 6-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

Database IDs

• MDL Number: MFCD00830481
• PubChem SID: 162069149
• PubChem CID: 2778028

CALCULATED PROPERTIES

• Acid pKa: 19.720564
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1215775
• LogD (pH = 7.4): 3.1215775
• Log P: 3.1215775
• Molar Refractivity: 59.8512 cm^3
• Polarizability: 23.437895 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true