(2H4)pyridine-3-carbonitrile

• ChemBase ID: 165125
• Molecular Formular: C6H4N2
• Molecular Mass: 104.10936
• Monoisotopic Mass: 104.03744814
• SMILES: c1ccncc1C#N
• Canonical SMILES: N#Cc1cccnc1
• InChI: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
• InChIKey: GZPHSAQLYPIAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)pyridine-3-carbonitrile
• IUPAC Traditional name: (^2H₄)pyridine-3-carbonitrile
• Synonyms: 3-Pyridine-2,4,5,6-d4-carbonitrile; Nicotinonitrile-d4; 3-Cyanopyridine-2,4,5,6-d4

Database IDs

• CAS Number: 1020719-32-7
• PubChem SID: 162259258
• PubChem CID: 12218738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61163896
• LogD (pH = 7.4): 0.6116692
• Log P: 0.6116696
• Molar Refractivity: 29.6227 cm^3
• Polarizability: 11.285535 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Solid