5-(4-iodophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 811572
• Molecular Formular: C12H8INO
• Molecular Mass: 309.10249
• Monoisotopic Mass: 308.96506188
• SMILES: n1cc(cc(c1)c1ccc(cc1)I)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1ccc(cc1)I
• InChI: InChI=1S/C12H8INO/c13-12-3-1-10(2-4-12)11-5-9(8-15)6-14-7-11/h1-8H
• InChIKey: QYHCDIIFHBJLPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-iodophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(4-iodophenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(4-IODOPHENYL)PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0403943
• LogD (pH = 7.4): 3.0441968
• Log P: 3.0442455
• Molar Refractivity: 68.9838 cm^3
• Polarizability: 27.255865 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%