2-(hept-1-yn-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 41731
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1cnc(c(c1)C#N)C#CCCCCC
• Canonical SMILES: CCCCCC#Cc1ncccc1C#N
• InChI: InChI=1S/C13H14N2/c1-2-3-4-5-6-9-13-12(11-14)8-7-10-15-13/h7-8,10H,2-5H2,1H3
• InChIKey: MNLLOCXHRPLHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hept-1-yn-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(hept-1-yn-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(1-Heptynyl)nicotinonitrile

Database IDs

• MDL Number: MFCD07366547
• PubChem SID: 162046494
• PubChem CID: 2764082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7630577
• LogD (pH = 7.4): 3.7630599
• Log P: 3.7630599
• Molar Refractivity: 58.3278 cm^3
• Polarizability: 23.063744 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%