1,4-dimethyl 2-[(4-chloro-3-nitrophenyl)amino]but-2-enedioate

• ChemBase ID: 78924
• Molecular Formular: C12H11ClN2O6
• Molecular Mass: 314.67854
• Monoisotopic Mass: 314.03056376
• SMILES: [N+](=O)(c1cc(ccc1Cl)N/C(=C/C(=O)OC)/C(=O)OC)[O-]
• Canonical SMILES: COC(=O)/C(=C\C(=O)OC)/Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H11ClN2O6/c1-20-11(16)6-9(12(17)21-2)14-7-3-4-8(13)10(5-7)15(18)19/h3-6,14H,1-2H3
• InChIKey: VZLWMHBOUYOKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-[(4-chloro-3-nitrophenyl)amino]but-2-enedioate
• IUPAC Traditional name: 1,4-dimethyl 2-[(4-chloro-3-nitrophenyl)amino]but-2-enedioate
• Synonyms: dimethyl 2-(4-chloro-3-nitroanilino)but-2-enedioate

Database IDs

• MDL Number: MFCD00117053
• PubChem SID: 162043687
• PubChem CID: 5898706

CALCULATED PROPERTIES

• Acid pKa: 10.582105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.17721
• LogD (pH = 7.4): 2.1769423
• Log P: 2.1772134
• Molar Refractivity: 76.2326 cm^3
• Polarizability: 27.807974 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true