5-chloro-6-methylpyrazine-2-carbonitrile

• ChemBase ID: 801542
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1c(nc(c(n1)Cl)C)C#N
• Canonical SMILES: N#Cc1cnc(c(n1)C)Cl
• InChI: InChI=1S/C6H4ClN3/c1-4-6(7)9-3-5(2-8)10-4/h3H,1H3
• InChIKey: ADCSDJITDCCGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-methylpyrazine-2-carbonitrile
• IUPAC Traditional name: 5-chloro-6-methylpyrazine-2-carbonitrile
• Synonyms: 5-CHLORO-6-METHYLPYRAZINE-2-CARBONITRILE

CALCULATED PROPERTIES

• Molar Refractivity: 37.5514 cm^3
• Polarizability: 14.144581 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7354395
• LogD (pH = 7.4): 0.7354395
• Log P: 0.7354395

PROPERTIES

Product Information

• Purity: 98%