3-chloro-5-methylpyrazine-2-carbonitrile

• ChemBase ID: 802283
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1(c(ncc(n1)C)C#N)Cl
• Canonical SMILES: Cc1cnc(c(n1)Cl)C#N
• InChI: InChI=1S/C6H4ClN3/c1-4-3-9-5(2-8)6(7)10-4/h3H,1H3
• InChIKey: SMGGFRMRMZFJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methylpyrazine-2-carbonitrile
• IUPAC Traditional name: 3-chloro-5-methylpyrazine-2-carbonitrile
• Synonyms: 3-CHLORO-5-METHYLPYRAZINE-2-CARBONITRILE

Database IDs

• CAS Number: 181284-14-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7354395
• LogD (pH = 7.4): 0.7354395
• Log P: 0.7354395
• Molar Refractivity: 37.5514 cm^3
• Polarizability: 14.162907 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%