5-(5-cyanopyridin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 290893
• Molecular Formular: C12H6N4
• Molecular Mass: 206.20284
• Monoisotopic Mass: 206.05924621
• SMILES: N#Cc1cncc(c2cc(C#N)cnc2)c1
• Canonical SMILES: N#Cc1cncc(c1)c1cncc(c1)C#N
• InChI: InChI=1S/C12H6N4/c13-3-9-1-11(7-15-5-9)12-2-10(4-14)6-16-8-12/h1-2,5-8H
• InChIKey: GCEILXUQPYERQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-cyanopyridin-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-(5-cyanopyridin-3-yl)pyridine-3-carbonitrile
• Synonyms: [3,3'-Bipyridine]-5,5'-dicarbonitrile

Database IDs

• CAS Number: 1226808-65-6
• PubChem SID: 180676424
• PubChem CID: 53217461

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89729965
• LogD (pH = 7.4): 0.8973185
• Log P: 0.8973187
• Molar Refractivity: 58.3236 cm^3
• Polarizability: 23.16263 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%