[1-amino-2-(4-methylphenoxy)ethylidene]amino 2-chloropyridine-4-carboxylate

• ChemBase ID: 86750
• Molecular Formular: C15H14ClN3O3
• Molecular Mass: 319.74296
• Monoisotopic Mass: 319.072369
• SMILES: N(=C(\COc1ccc(cc1)C)/N)/OC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Cc1ccc(cc1)OC/C(=N/OC(=O)c1ccnc(c1)Cl)/N
• InChI: InChI=1S/C15H14ClN3O3/c1-10-2-4-12(5-3-10)21-9-14(17)19-22-15(20)11-6-7-18-13(16)8-11/h2-8H,9H2,1H3,(H2,17,19)
• InChIKey: WBCVDIKKIBYZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(4-methylphenoxy)ethylidene]amino 2-chloropyridine-4-carboxylate
• IUPAC Traditional name: [1-amino-2-(4-methylphenoxy)ethylidene]amino 2-chloropyridine-4-carboxylate
• Synonyms: O1-[(2-chloro-4-pyridyl)carbonyl]-2-(4-methylphenoxy)ethanehydroximamide

Database IDs

• MDL Number: MFCD00833090
• PubChem SID: 162073866
• PubChem CID: 9583156

CALCULATED PROPERTIES

• Acid pKa: 18.601675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8702412
• LogD (pH = 7.4): 2.870299
• Log P: 2.8702998
• Molar Refractivity: 82.9442 cm^3
• Polarizability: 31.575022 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true