5-methylpyrazine-2-carbonitrile

• ChemBase ID: 812250
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1c(ncc(n1)C)C#N
• Canonical SMILES: Cc1cnc(cn1)C#N
• InChI: InChI=1S/C6H5N3/c1-5-3-9-6(2-7)4-8-5/h3-4H,1H3
• InChIKey: AYMRPLHDHGMXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98006-91-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08878236
• LogD (pH = 7.4): -0.088782355
• Log P: -0.088782355
• Molar Refractivity: 31.6853 cm^3
• Polarizability: 12.145813 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%