5-(2-phenylethynyl)pyridine-3-carbonitrile

• ChemBase ID: 101631
• Molecular Formular: C14H8N2
• Molecular Mass: 204.22672
• Monoisotopic Mass: 204.06874827
• SMILES: C(#Cc1ccccc1)c1cc(C#N)cnc1
• Canonical SMILES: N#Cc1cncc(c1)C#Cc1ccccc1
• InChI: InChI=1S/C14H8N2/c15-9-14-8-13(10-16-11-14)7-6-12-4-2-1-3-5-12/h1-5,8,10-11H
• InChIKey: SLUQJZCMAPASFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethynyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-(2-phenylethynyl)pyridine-3-carbonitrile
• Synonyms: 5-(2-phenylethynyl)nicotinonitrile

Database IDs

• CAS Number: 845266-26-4
• MDL Number: MFCD01763953
• PubChem SID: 162088232
• PubChem CID: 2822390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7327387
• LogD (pH = 7.4): 2.732739
• Log P: 2.732739
• Molar Refractivity: 57.4593 cm^3
• Polarizability: 23.446793 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%