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

• ChemBase ID: 796009
• Molecular Formular: C14H8N4O
• Molecular Mass: 248.23952
• Monoisotopic Mass: 248.0698109
• SMILES: c1(cc(ccc1)c1onc(n1)c1ncccc1)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1onc(n1)c1ccccn1
• InChI: InChI=1S/C14H8N4O/c15-9-10-4-3-5-11(8-10)14-17-13(18-19-14)12-6-1-2-7-16-12/h1-8H
• InChIKey: KZOBYFBUONCLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 327056-18-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.207278
• LogD (pH = 7.4): 3.207278
• Log P: 3.207278
• Molar Refractivity: 90.3795 cm^3
• Polarizability: 26.941126 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%