1,7-dibromo-3,3,4-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 79724
• Molecular Formular: C10H14Br2O
• Molecular Mass: 310.02556
• Monoisotopic Mass: 307.94113907
• SMILES: O=C1C2(C(C(C1(C)C)(C)CC2)Br)Br
• Canonical SMILES: BrC1C2(Br)CCC1(C)C(C2=O)(C)C
• InChI: InChI=1S/C10H14Br2O/c1-8(2)7(13)10(12)5-4-9(8,3)6(10)11/h6H,4-5H2,1-3H3
• InChIKey: GAYCFDDDUIMMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dibromo-3,3,4-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1,7-dibromo-3,3,4-trimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: 1,7-dibromo-3,3,4-trimethylbicyclo[2.2.1]heptan-2-one

Database IDs

• MDL Number: MFCD00546636
• PubChem SID: 162044487
• PubChem CID: 2775361

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.066798
• LogD (pH = 7.4): 4.066798
• Log P: 4.066798
• Molar Refractivity: 59.3484 cm^3
• Polarizability: 23.445805 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true