3-methylpyrazine-2-carbonitrile

• ChemBase ID: 806201
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1(c(nccn1)C#N)C
• Canonical SMILES: N#Cc1nccnc1C
• InChI: InChI=1S/C6H5N3/c1-5-6(4-7)9-3-2-8-5/h2-3H,1H3
• InChIKey: JWZKFUUHTLGIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyrazine-2-carbonitrile
• IUPAC Traditional name: 3-methylpyrazine-2-carbonitrile
• Synonyms: 2-CYANO-3-METHYLPYRAZINE

Database IDs

• CAS Number: 65735-15-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08878237
• LogD (pH = 7.4): -0.088782355
• Log P: -0.088782355
• Molar Refractivity: 31.6853 cm^3
• Polarizability: 12.146641 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%