5-ethynylpyridine-3-carbonitrile

• ChemBase ID: 799145
• Molecular Formular: C8H4N2
• Molecular Mass: 128.13076
• Monoisotopic Mass: 128.03744814
• SMILES: c1c(cncc1C#C)C#N
• Canonical SMILES: C#Cc1cncc(c1)C#N
• InChI: InChI=1S/C8H4N2/c1-2-7-3-8(4-9)6-10-5-7/h1,3,5-6H
• InChIKey: BHGKLLLDELXBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-ethynylpyridine-3-carbonitrile
• Synonyms: 5-ethynylnicotinonitrile

Database IDs

• CAS Number: 152803-05-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76250124
• LogD (pH = 7.4): 0.7625048
• Log P: 0.7625049
• Molar Refractivity: 34.795 cm^3
• Polarizability: 13.836904 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%