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

• ChemBase ID: 122867
• Molecular Formular: C10H15BrO
• Molecular Mass: 231.1295
• Monoisotopic Mass: 230.0306271
• SMILES: C12(C(C(C(C1=O)Br)CC2)(C)C)C
• Canonical SMILES: BrC1C(=O)C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3
• InChIKey: NJQADTYRAYFBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 3-bromo-d-camphor
• Synonyms: (1S,3R,4S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 162217220
• PubChem CID: 6438

CALCULATED PROPERTIES

• Acid pKa: 18.136906
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2999606
• LogD (pH = 7.4): 3.2999606
• Log P: 3.2999606
• Molar Refractivity: 51.9417 cm^3
• Polarizability: 20.483084 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true