6-(1H-imidazol-1-yl)pyridine-2-carbonitrile

• ChemBase ID: 277915
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: n1(c2nc(C#N)ccc2)cncc1
• Canonical SMILES: N#Cc1cccc(n1)n1cncc1
• InChI: InChI=1S/C9H6N4/c10-6-8-2-1-3-9(12-8)13-5-4-11-7-13/h1-5,7H
• InChIKey: LXSRFQHOHPCJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-imidazol-1-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-(imidazol-1-yl)pyridine-2-carbonitrile
• Synonyms: 6-(1H-imidazol-1-yl)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD19982452
• PubChem SID: 164333825
• PubChem CID: 53613699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27519643
• LogD (pH = 7.4): 0.8340157
• Log P: 0.8617
• Molar Refractivity: 57.5126 cm^3
• Polarizability: 17.685444 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.502

Product Information

• Purity: 95%