ethyl 6-cyanopyridine-3-carboxylate

• ChemBase ID: 294266
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=C(OCC)c1cnc(C#N)cc1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C9H8N2O2/c1-2-13-9(12)7-3-4-8(5-10)11-6-7/h3-4,6H,2H2,1H3
• InChIKey: OAUYNMCBOPUJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-cyanopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-cyanopyridine-3-carboxylate
• Synonyms: Ethyl 6-cyanonicotinate

Database IDs

• CAS Number: 76196-79-7
• PubChem SID: 180679797
• PubChem CID: 13415155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3578047
• LogD (pH = 7.4): 1.3578048
• Log P: 1.3578048
• Molar Refractivity: 46.0246 cm^3
• Polarizability: 17.556791 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%