methyl 2-chloro-3-cyano-6-methylpyridine-4-carboxylate

• ChemBase ID: 121128
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1(c(nc(cc1C(=O)OC)C)Cl)C#N
• Canonical SMILES: COC(=O)c1cc(C)nc(c1C#N)Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-5-3-6(9(13)14-2)7(4-11)8(10)12-5/h3H,1-2H3
• InChIKey: NWWBHRSPKWWFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3-cyano-6-methylpyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-chloro-3-cyano-6-methylpyridine-4-carboxylate
• Synonyms: methyl 2-chloro-3-cyano-6-methylisonicotinate

Database IDs

• PubChem SID: 162215481
• PubChem CID: 275959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5707386
• LogD (pH = 7.4): 1.5707386
• Log P: 1.5707386
• Molar Refractivity: 52.1056 cm^3
• Polarizability: 19.49355 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true