4-(cyanomethyl)phenyl 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 84524
• Molecular Formular: C14H8Cl2N2O2
• Molecular Mass: 307.13152
• Monoisotopic Mass: 305.99628287
• SMILES: n1c(cc(cc1Cl)C(=O)Oc1ccc(cc1)CC#N)Cl
• Canonical SMILES: N#CCc1ccc(cc1)OC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C14H8Cl2N2O2/c15-12-7-10(8-13(16)18-12)14(19)20-11-3-1-9(2-4-11)5-6-17/h1-4,7-8H,5H2
• InChIKey: FFBHGESMPFESFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)phenyl 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: 4-(cyanomethyl)phenyl 2,6-dichloropyridine-4-carboxylate
• Synonyms: 4-(cyanomethyl)phenyl 2,6-dichloroisonicotinate

Database IDs

• MDL Number: MFCD00174786
• PubChem SID: 162071640
• PubChem CID: 2782170

CALCULATED PROPERTIES

• Acid pKa: 14.033811
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7611496
• LogD (pH = 7.4): 3.7611496
• Log P: 3.7611496
• Molar Refractivity: 77.7231 cm^3
• Polarizability: 29.049917 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true