4-[1-(4-amino-3-nitrophenyl)-2,2-dichloroethenyl]-2-nitroaniline

• ChemBase ID: 37004
• Molecular Formular: C14H10Cl2N4O4
• Molecular Mass: 369.1596
• Monoisotopic Mass: 368.00791018
• SMILES: c1(c(ccc(c1)C(=C(Cl)Cl)c1ccc(c(c1)[N+](=O)[O-])N)N)[N+](=O)[O-]
• Canonical SMILES: ClC(=C(c1ccc(c(c1)[N+](=O)[O-])N)c1ccc(c(c1)[N+](=O)[O-])N)Cl
• InChI: InChI=1S/C14H10Cl2N4O4/c15-14(16)13(7-1-3-9(17)11(5-7)19(21)22)8-2-4-10(18)12(6-8)20(23)24/h1-6H,17-18H2
• InChIKey: RHDIJFMGQSUXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-amino-3-nitrophenyl)-2,2-dichloroethenyl]-2-nitroaniline
• IUPAC Traditional name: 4-[1-(4-amino-3-nitrophenyl)-2,2-dichloroethenyl]-2-nitroaniline
• Synonyms: {4-[1-(4-Amino-3-nitrophenyl)-2,2-dichlorovinyl]-2-nitrophenyl}amine

Database IDs

• MDL Number: MFCD00233310
• PubChem SID: 161000311
• PubChem CID: 3094289

CALCULATED PROPERTIES

• Acid pKa: 15.203111
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.419591
• LogD (pH = 7.4): 4.4195914
• Log P: 4.4195914
• Molar Refractivity: 113.7468 cm^3
• Polarizability: 33.301228 Å^3
• Polar Surface Area: 143.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false