5-methylpyridine-2-carbonitrile

• ChemBase ID: 54257
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1(cnc(cc1)C#N)C
• Canonical SMILES: N#Cc1ccc(cn1)C
• InChI: InChI=1S/C7H6N2/c1-6-2-3-7(4-8)9-5-6/h2-3,5H,1H3
• InChIKey: LIEQVZZZYLHNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 5-methylpyridine-2-carbonitrile
• Synonyms: 5-Methyl-pyridine-2-carbonitrile; 2-Cyano-5-methylpyridine; 5-Methylpyridine-2-carbonitrile; 5-Methylpicolinonitrile

Database IDs

• CAS Number: 1620-77-5
• MDL Number: MFCD06200830
• PubChem SID: 162059020
• PubChem CID: 74183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5109078
• LogD (pH = 7.4): 1.5109409
• Log P: 1.5109413
• Molar Refractivity: 34.2919 cm^3
• Polarizability: 13.029449 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%