5-formylpyridine-2-carbonitrile

• ChemBase ID: 70228
• Molecular Formular: C7H4N2O
• Molecular Mass: 132.11946
• Monoisotopic Mass: 132.03236276
• SMILES: c1(ccc(cn1)C=O)C#N
• Canonical SMILES: O=Cc1ccc(nc1)C#N
• InChI: InChI=1S/C7H4N2O/c8-3-7-2-1-6(5-10)4-9-7/h1-2,4-5H
• InChIKey: ZYOAZOZQOTWMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formylpyridine-2-carbonitrile
• IUPAC Traditional name: 5-formylpyridine-2-carbonitrile
• Synonyms: 5-Formylpicolinonitrile; 5-Formyl-2-pyridinecarbonitrile

Database IDs

• CAS Number: 131747-68-7
• MDL Number: MFCD12755972
• PubChem SID: 162035951
• PubChem CID: 10986263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7100215
• LogD (pH = 7.4): 0.7100222
• Log P: 0.7100223
• Molar Refractivity: 35.8347 cm^3
• Polarizability: 13.17419 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%