4-({[(2,6-dichloropyridin-4-yl)methyl]imino}methyl)phenyl N-methylcarbamate

• ChemBase ID: 84503
• Molecular Formular: C15H13Cl2N3O2
• Molecular Mass: 338.18862
• Monoisotopic Mass: 337.03848203
• SMILES: n1c(cc(cc1Cl)C/N=C/c1ccc(cc1)OC(=O)NC)Cl
• Canonical SMILES: CNC(=O)Oc1ccc(cc1)/C=N/Cc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C15H13Cl2N3O2/c1-18-15(21)22-12-4-2-10(3-5-12)8-19-9-11-6-13(16)20-14(17)7-11/h2-8H,9H2,1H3,(H,18,21)
• InChIKey: ITGBBPRFNWGEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2,6-dichloropyridin-4-yl)methyl]imino}methyl)phenyl N-methylcarbamate
• IUPAC Traditional name: 4-({[(2,6-dichloropyridin-4-yl)methyl]imino}methyl)phenyl N-methylcarbamate
• Synonyms: 4-({[(2,6-dichloro-4-pyridyl)methyl]imino}methyl)phenyl N-methylcarbamate

Database IDs

• MDL Number: MFCD00179734
• PubChem SID: 162071619
• PubChem CID: 2782148

CALCULATED PROPERTIES

• Acid pKa: 14.771977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5008783
• LogD (pH = 7.4): 3.5737095
• Log P: 3.5747216
• Molar Refractivity: 88.4895 cm^3
• Polarizability: 32.905975 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true