3-cyanopyridine-2-carboxamide

• ChemBase ID: 810644
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: n1c(c(ccc1)C#N)C(=O)N
• Canonical SMILES: N#Cc1cccnc1C(=O)N
• InChI: InChI=1S/C7H5N3O/c8-4-5-2-1-3-10-6(5)7(9)11/h1-3H,(H2,9,11)
• InChIKey: PFKPTCLDFSITFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanopyridine-2-carboxamide
• IUPAC Traditional name: 3-cyanopyridine-2-carboxamide
• Synonyms: 3-CYANOPYRIDINE-2-CARBOXAMIDE

Database IDs

• CAS Number: 23590-00-3

CALCULATED PROPERTIES

• Acid pKa: 12.889106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1518398
• LogD (pH = 7.4): -0.15183854
• Log P: -0.15183981
• Molar Refractivity: 38.3291 cm^3
• Polarizability: 14.141054 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%