methyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate

• ChemBase ID: 309813
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1(cc(c(nc1C)Cl)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-5-7(9(13)14-2)3-6(4-11)8(10)12-5/h3H,1-2H3
• InChIKey: IEHHHLCMZAVILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate
• Synonyms: methyl 6-chloro-5-cyano-2-methylnicotinate

Database IDs

• CAS Number: 303146-25-0
• MDL Number: MFCD01315275

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.5707386
• Log P: 1.5707386
• Molar Refractivity: 52.1056 cm^3
• Polarizability: 19.494806 Å^3
• Polar Surface Area: 62.98 Å^2
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5707386