[1-amino-2-(4-methylphenoxy)ethylidene]amino 2,5-dichloropyridine-3-carboxylate

• ChemBase ID: 86856
• Molecular Formular: C15H13Cl2N3O3
• Molecular Mass: 354.18802
• Monoisotopic Mass: 353.03339665
• SMILES: n1c(c(cc(c1)Cl)C(=O)O/N=C(/COc1ccc(cc1)C)\N)Cl
• Canonical SMILES: Cc1ccc(cc1)OC/C(=N/OC(=O)c1cc(Cl)cnc1Cl)/N
• InChI: InChI=1S/C15H13Cl2N3O3/c1-9-2-4-11(5-3-9)22-8-13(18)20-23-15(21)12-6-10(16)7-19-14(12)17/h2-7H,8H2,1H3,(H2,18,20)
• InChIKey: KNBKCLHUGLZRAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(4-methylphenoxy)ethylidene]amino 2,5-dichloropyridine-3-carboxylate
• IUPAC Traditional name: [1-amino-2-(4-methylphenoxy)ethylidene]amino 2,5-dichloropyridine-3-carboxylate
• Synonyms: O1-[(2,5-dichloro-3-pyridyl)carbonyl]-2-(4-methylphenoxy)ethanehydroximamide

Database IDs

• MDL Number: MFCD00833293
• PubChem SID: 162073972
• PubChem CID: 9583188

CALCULATED PROPERTIES

• Acid pKa: 18.60081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4742868
• LogD (pH = 7.4): 3.4743438
• Log P: 3.4743445
• Molar Refractivity: 87.749 cm^3
• Polarizability: 33.53468 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true