5-cyanopyridine-2-carboxamide

• ChemBase ID: 272084
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: n1c(C(=O)N)ccc(C#N)c1
• Canonical SMILES: N#Cc1ccc(nc1)C(=O)N
• InChI: InChI=1S/C7H5N3O/c8-3-5-1-2-6(7(9)11)10-4-5/h1-2,4H,(H2,9,11)
• InChIKey: KWIPIEOKQCFDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyanopyridine-2-carboxamide
• IUPAC Traditional name: 5-cyanopyridine-2-carboxamide
• Synonyms: 5-cyanopyridine-2-carboxamide

Database IDs

• MDL Number: MFCD16038714
• PubChem SID: 164327994
• PubChem CID: 11275086

CALCULATED PROPERTIES

• Acid pKa: 13.774597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15183981
• LogD (pH = 7.4): -0.15183964
• Log P: -0.15183981
• Molar Refractivity: 38.3291 cm^3
• Polarizability: 14.13905 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.29

Product Information

• Purity: 95%