4-(cyanomethyl)phenyl 2-chloropyridine-3-carboxylate

• ChemBase ID: 79066
• Molecular Formular: C14H9ClN2O2
• Molecular Mass: 272.68646
• Monoisotopic Mass: 272.03525522
• SMILES: N#CCc1ccc(cc1)OC(=O)c1cccnc1Cl
• Canonical SMILES: N#CCc1ccc(cc1)OC(=O)c1cccnc1Cl
• InChI: InChI=1S/C14H9ClN2O2/c15-13-12(2-1-9-17-13)14(18)19-11-5-3-10(4-6-11)7-8-16/h1-6,9H,7H2
• InChIKey: MMWLJJHFYIVPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)phenyl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: 4-(cyanomethyl)phenyl 2-chloropyridine-3-carboxylate
• Synonyms: 4-(cyanomethyl)phenyl 2-chloronicotinate

Database IDs

• MDL Number: MFCD00828808
• PubChem SID: 162043829
• PubChem CID: 2774650

CALCULATED PROPERTIES

• Acid pKa: 14.032298
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9369273
• LogD (pH = 7.4): 2.9369278
• Log P: 2.9369278
• Molar Refractivity: 71.857 cm^3
• Polarizability: 27.08009 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true