1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 79718
• Molecular Formular: C10H14Br2O
• Molecular Mass: 310.02556
• Monoisotopic Mass: 307.94113907
• SMILES: O=C1C2(C(C(C1)CC2)(CBr)C)CBr
• Canonical SMILES: BrCC12CCC(C2(C)CBr)CC1=O
• InChI: InChI=1S/C10H14Br2O/c1-9(5-11)7-2-3-10(9,6-12)8(13)4-7/h7H,2-6H2,1H3
• InChIKey: VWJROIUSFOLGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
• Synonyms: 1,7-di(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one

Database IDs

• MDL Number: MFCD00829084
• PubChem SID: 162044481
• PubChem CID: 2775356

CALCULATED PROPERTIES

• Acid pKa: 19.889322
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0716176
• LogD (pH = 7.4): 3.0716176
• Log P: 3.0716176
• Molar Refractivity: 60.1104 cm^3
• Polarizability: 23.436258 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true