2-(3-nitrophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 42716
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: c1cnc(c(c1)C=O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cccnc1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O3/c15-8-10-4-2-6-13-12(10)9-3-1-5-11(7-9)14(16)17/h1-8H
• InChIKey: CKHJMVUGYKMMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(3-nitrophenyl)pyridine-3-carbaldehyde
• Synonyms: 2-(3-Nitrophenyl)nicotinaldehyde

Database IDs

• MDL Number: MFCD06659612
• PubChem SID: 162047479
• PubChem CID: 2764566

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.437764
• LogD (pH = 7.4): 2.441093
• Log P: 2.4411356
• Molar Refractivity: 62.574 cm^3
• Polarizability: 24.13259 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%