2-ethynylpyridine-3-carbonitrile

• ChemBase ID: 799146
• Molecular Formular: C8H4N2
• Molecular Mass: 128.13076
• Monoisotopic Mass: 128.03744814
• SMILES: c1c(c(ncc1)C#C)C#N
• Canonical SMILES: C#Cc1ncccc1C#N
• InChI: InChI=1S/C8H4N2/c1-2-8-7(6-9)4-3-5-10-8/h1,3-5H
• InChIKey: ZTUNLKWJKLXKJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-ethynylpyridine-3-carbonitrile
• Synonyms: 2-ethynylnicotinonitrile

Database IDs

• CAS Number: 132898-81-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1483526
• LogD (pH = 7.4): 1.1483551
• Log P: 1.1483552
• Molar Refractivity: 34.423 cm^3
• Polarizability: 13.841428 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%