N-(2-cyanophenyl)pyridine-2-carboxamide

• ChemBase ID: 269195
• Molecular Formular: C13H9N3O
• Molecular Mass: 223.23006
• Monoisotopic Mass: 223.07456192
• SMILES: C(=O)(Nc1c(C#N)cccc1)c1ncccc1
• Canonical SMILES: N#Cc1ccccc1NC(=O)c1ccccn1
• InChI: InChI=1S/C13H9N3O/c14-9-10-5-1-2-6-11(10)16-13(17)12-7-3-4-8-15-12/h1-8H,(H,16,17)
• InChIKey: CMOBXBANKIGTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyanophenyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(2-cyanophenyl)pyridine-2-carboxamide
• Synonyms: N-(2-cyanophenyl)pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD02128063
• PubChem SID: 164325105
• PubChem CID: 24700711

CALCULATED PROPERTIES

• Acid pKa: 9.157814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.08931
• LogD (pH = 7.4): 2.0822625
• Log P: 2.0894048
• Molar Refractivity: 64.7842 cm^3
• Polarizability: 23.874094 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%