6-bromopentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-4-one

• ChemBase ID: 84953
• Molecular Formular: C11H11BrO
• Molecular Mass: 239.10844
• Monoisotopic Mass: 237.99932697
• SMILES: O=C1C2C3(C4C1C1C2C(C3)C4C1)Br
• Canonical SMILES: O=C1C2C3C4C1C1(C2C(C3)C4C1)Br
• InChI: InChI=1S/C11H11BrO/c12-11-2-5-3-1-4-6(5)9(11)10(13)7(4)8(3)11/h3-9H,1-2H2
• InChIKey: ONLMMKWZAHZSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-4-one
• IUPAC Traditional name: 6-bromopentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-4-one
• Synonyms: 6-bromopentacyclo[6.3.0.0~2,6~.0~3,10~.0~5,9~]undecan-4-one

Database IDs

• MDL Number: MFCD06796364
• PubChem SID: 162072069
• PubChem CID: 2795010

CALCULATED PROPERTIES

• Acid pKa: 19.654848
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5664129
• LogD (pH = 7.4): 1.5664129
• Log P: 1.5664129
• Molar Refractivity: 51.1618 cm^3
• Polarizability: 20.202238 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true