3-bromobicyclo[3.2.1]octa-2,6-diene

• ChemBase ID: 79927
• Molecular Formular: C8H9Br
• Molecular Mass: 185.06106
• Monoisotopic Mass: 183.98876229
• SMILES: BrC1=CC2C=CC(C1)C2
• Canonical SMILES: BrC1=CC2CC(C1)C=C2
• InChI: InChI=1S/C8H9Br/c9-8-4-6-1-2-7(3-6)5-8/h1-2,4,6-7H,3,5H2
• InChIKey: XZYBMUGLFQCKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobicyclo[3.2.1]octa-2,6-diene
• IUPAC Traditional name: 3-bromobicyclo[3.2.1]octa-2,6-diene
• Synonyms: 3-bromobicyclo[3.2.1]octa-2,6-diene

Database IDs

• MDL Number: MFCD00218714
• PubChem SID: 162044690
• PubChem CID: 2775619

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2994444
• LogD (pH = 7.4): 2.2994444
• Log P: 2.2994444
• Molar Refractivity: 44.8224 cm^3
• Polarizability: 16.199078 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true