6-(3-nitrophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 812127
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: n1cc(ccc1c1cc(ccc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O3/c15-8-9-4-5-12(13-7-9)10-2-1-3-11(6-10)14(16)17/h1-8H
• InChIKey: RVFLOJGSPYNECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-nitrophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(3-nitrophenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(3-NITRO-PHENYL)-PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4397166
• LogD (pH = 7.4): 2.4411178
• Log P: 2.4411356
• Molar Refractivity: 61.5698 cm^3
• Polarizability: 24.129782 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%