2-chloro-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 76083
• Molecular Formular: C11H6ClN3
• Molecular Mass: 215.63844
• Monoisotopic Mass: 215.02502489
• SMILES: n1cc(ccc1)c1ccc(c(n1)Cl)C#N
• Canonical SMILES: N#Cc1ccc(nc1Cl)c1cccnc1
• InChI: InChI=1S/C11H6ClN3/c12-11-8(6-13)3-4-10(15-11)9-2-1-5-14-7-9/h1-5,7H
• InChIKey: RVBMVHJVENJEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(pyridin-3-yl)pyridine-3-carbonitrile
• Synonyms: 6-chloro-2,3'-bipyridine-5-carbonitrile; 2-Chloro-6-(pyridin-3-yl)nicotinonitrile

Database IDs

• CAS Number: 63219-04-5
• MDL Number: MFCD00137928
• PubChem SID: 162041001
• PubChem CID: 4611098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2285073
• LogD (pH = 7.4): 2.2509985
• Log P: 2.2512946
• Molar Refractivity: 58.0961 cm^3
• Polarizability: 23.263758 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant