2,3-dichloro-4-{[(4-methoxyphenyl)formamido]imino}but-2-enoic acid

• ChemBase ID: 82298
• Molecular Formular: C12H10Cl2N2O4
• Molecular Mass: 317.1248
• Monoisotopic Mass: 316.00176217
• SMILES: N(=C\C(=C(\C(=O)O)/Cl)\Cl)/NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N/N=C/C(=C(/C(=O)O)\Cl)/Cl
• InChI: InChI=1S/C12H10Cl2N2O4/c1-20-8-4-2-7(3-5-8)11(17)16-15-6-9(13)10(14)12(18)19/h2-6H,1H3,(H,16,17)(H,18,19)
• InChIKey: NOXOZPQWEXGSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-{[(4-methoxyphenyl)formamido]imino}but-2-enoic acid
• IUPAC Traditional name: 2,3-dichloro-4-{[(4-methoxyphenyl)formamido]imino}but-2-enoic acid
• Synonyms: 2,3-dichloro-4-[2-(4-methoxybenzoyl)hydrazono]but-2-enoic acid

Database IDs

• MDL Number: MFCD00122678
• PubChem SID: 162069417
• PubChem CID: 9582194

CALCULATED PROPERTIES

• Acid pKa: 3.0859804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.68555605
• LogD (pH = 7.4): -1.7655661
• Log P: 1.6980894
• Molar Refractivity: 75.3209 cm^3
• Polarizability: 27.959803 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true