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

• ChemBase ID: 76086
• Molecular Formular: C10H5ClN4
• Molecular Mass: 216.6265
• Monoisotopic Mass: 216.02027386
• SMILES: n1c(cncc1)c1ccc(c(n1)Cl)C#N
• Canonical SMILES: N#Cc1ccc(nc1Cl)c1cnccn1
• InChI: InChI=1S/C10H5ClN4/c11-10-7(5-12)1-2-8(15-10)9-6-13-3-4-14-9/h1-4,6H
• InChIKey: AKKCPXNFYSWWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(pyrazin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(pyrazin-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-pyrazin-2-ylnicotinonitrile

Database IDs

• MDL Number: MFCD09027898
• PubChem SID: 162041004
• PubChem CID: 16740624

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4194713
• LogD (pH = 7.4): 1.4194726
• Log P: 1.4194726
• Molar Refractivity: 55.5672 cm^3
• Polarizability: 22.377512 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic