4-(cyanomethyl)phenyl 2-chloro-6-methoxypyridine-4-carboxylate

• ChemBase ID: 84525
• Molecular Formular: C15H11ClN2O3
• Molecular Mass: 302.71244
• Monoisotopic Mass: 302.0458199
• SMILES: n1c(cc(cc1Cl)C(=O)Oc1ccc(cc1)CC#N)OC
• Canonical SMILES: N#CCc1ccc(cc1)OC(=O)c1cc(Cl)nc(c1)OC
• InChI: InChI=1S/C15H11ClN2O3/c1-20-14-9-11(8-13(16)18-14)15(19)21-12-4-2-10(3-5-12)6-7-17/h2-5,8-9H,6H2,1H3
• InChIKey: PFBDLMNYBSTCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)phenyl 2-chloro-6-methoxypyridine-4-carboxylate
• IUPAC Traditional name: 4-(cyanomethyl)phenyl 2-chloro-6-methoxypyridine-4-carboxylate
• Synonyms: 4-(cyanomethyl)phenyl 2-chloro-6-methoxyisonicotinate

Database IDs

• MDL Number: MFCD00179697
• PubChem SID: 162071641
• PubChem CID: 2782171

CALCULATED PROPERTIES

• Acid pKa: 14.033768
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.373714
• LogD (pH = 7.4): 3.373714
• Log P: 3.373714
• Molar Refractivity: 78.6337 cm^3
• Polarizability: 29.613152 Å^3
• Polar Surface Area: 72.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true