3,3-dibromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 82029
• Molecular Formular: C10H13Br3O
• Molecular Mass: 388.92162
• Monoisotopic Mass: 385.85165104
• SMILES: O=C1C2(C)C(C(C1(Br)Br)CC2)(CBr)C
• Canonical SMILES: BrCC1(C)C2CCC1(C)C(=O)C2(Br)Br
• InChI: InChI=1S/C10H13Br3O/c1-8-4-3-6(9(8,2)5-11)10(12,13)7(8)14/h6H,3-5H2,1-2H3
• InChIKey: UQWCFNOCILWLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dibromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 3,3-dibromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: 3,3-dibromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

Database IDs

• MDL Number: MFCD00702845
• PubChem SID: 162069148
• PubChem CID: 2778027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1448946
• LogD (pH = 7.4): 4.1448946
• Log P: 4.1448946
• Molar Refractivity: 68.0224 cm^3
• Polarizability: 26.528706 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true