4-(4-bromophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 87443
• Molecular Formular: C12H8BrNO
• Molecular Mass: 262.10202
• Monoisotopic Mass: 260.97892588
• SMILES: n1ccc(c(c1)C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1cnccc1c1ccc(cc1)Br
• InChI: InChI=1S/C12H8BrNO/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-15/h1-8H
• InChIKey: POFGJNGSSAQRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 4-(4-bromophenyl)pyridine-3-carbaldehyde
• Synonyms: 4-(4-Bromophenyl)pyridine-3-carboxaldehyde

Database IDs

• MDL Number: MFCD01310797
• PubChem SID: 162074518
• PubChem CID: 2735616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8649852
• LogD (pH = 7.4): 2.8838072
• Log P: 2.8840537
• Molar Refractivity: 63.2441 cm^3
• Polarizability: 24.95061 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true