[amino(4-methoxyphenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate

• ChemBase ID: 86759
• Molecular Formular: C14H11Cl2N3O3
• Molecular Mass: 340.16144
• Monoisotopic Mass: 339.01774659
• SMILES: N(=C(\c1ccc(cc1)OC)/N)/OC(=O)c1c(ncc(c1)Cl)Cl
• Canonical SMILES: COc1ccc(cc1)/C(=N/OC(=O)c1cc(Cl)cnc1Cl)/N
• InChI: InChI=1S/C14H11Cl2N3O3/c1-21-10-4-2-8(3-5-10)13(17)19-22-14(20)11-6-9(15)7-18-12(11)16/h2-7H,1H3,(H2,17,19)
• InChIKey: PLQWJPIMRPCHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(4-methoxyphenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate
• IUPAC Traditional name: [amino(4-methoxyphenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate
• Synonyms: O1-[(2,5-dichloro-3-pyridyl)carbonyl]-4-methoxybenzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00275038
• PubChem SID: 162073875
• PubChem CID: 9583159

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1190653
• LogD (pH = 7.4): 3.140246
• Log P: 3.1405227
• Molar Refractivity: 83.8794 cm^3
• Polarizability: 31.766747 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true