3,5-dimethylpyridine-4-carbonitrile

• ChemBase ID: 90475
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: n1cc(c(c(c1)C)C#N)C
• Canonical SMILES: N#Cc1c(C)cncc1C
• InChI: InChI=1S/C8H8N2/c1-6-4-10-5-7(2)8(6)3-9/h4-5H,1-2H3
• InChIKey: LXOPPFCWOVFQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylpyridine-4-carbonitrile
• IUPAC Traditional name: 3,5-dimethylpyridine-4-carbonitrile
• Synonyms: 3,5-Dimethylpyridine-4-carbonitrile; 4-Cyano-3,5-dimethylpyridine; 3,5-Dimethylisonicotinonitrile

Database IDs

• CAS Number: 7584-08-9
• PubChem SID: 162077280
• PubChem CID: 18177723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.638415
• LogD (pH = 7.4): 1.6385112
• Log P: 1.6385124
• Molar Refractivity: 39.7051 cm^3
• Polarizability: 14.791273 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold