2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile

• ChemBase ID: 72059
• Molecular Formular: C9H6N4O
• Molecular Mass: 186.17014
• Monoisotopic Mass: 186.05416083
• SMILES: c1(nc(on1)CC#N)c1ncccc1
• Canonical SMILES: N#CCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C9H6N4O/c10-5-4-8-12-9(13-14-8)7-3-1-2-6-11-7/h1-3,6H,4H2
• InChIKey: CNPBUCWFPVJOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
• IUPAC Traditional name: 2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
• Synonyms: (3-Pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetonitrile

Database IDs

• PubChem SID: 162103964
• PubChem CID: 71299936

CALCULATED PROPERTIES

• Acid pKa: 9.863843
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.327016
• LogD (pH = 7.4): 1.3255475
• Log P: 1.3270347
• Molar Refractivity: 59.3204 cm^3
• Polarizability: 18.378954 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT