2-methyl-2-(pyrazin-2-yl)propanenitrile

• ChemBase ID: 61531
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1cnc(cn1)C(C#N)(C)C
• Canonical SMILES: N#CC(c1nccnc1)(C)C
• InChI: InChI=1S/C8H9N3/c1-8(2,6-9)7-5-10-3-4-11-7/h3-5H,1-2H3
• InChIKey: MCRYYQVFAOPTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(pyrazin-2-yl)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(pyrazin-2-yl)propanenitrile
• Synonyms: 2-Methyl-2-pyrazin-2-ylpropanenitrile

Database IDs

• CAS Number: 5106-58-1
• MDL Number: MFCD08166619
• PubChem SID: 162027272
• PubChem CID: 32639896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7184465
• LogD (pH = 7.4): 0.718449
• Log P: 0.718449
• Molar Refractivity: 40.7346 cm^3
• Polarizability: 15.73923 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false