{amino[4-(3,5-dichlorophenoxy)-3-nitrophenyl]methylidene}amino 2-chloroacetate

• ChemBase ID: 86477
• Molecular Formular: C15H10Cl3N3O5
• Molecular Mass: 418.616
• Monoisotopic Mass: 416.96860348
• SMILES: [N+](=O)(c1cc(ccc1Oc1cc(cc(c1)Cl)Cl)/C(=N/OC(=O)CCl)/N)[O-]
• Canonical SMILES: ClCC(=O)O/N=C(/c1ccc(c(c1)[N+](=O)[O-])Oc1cc(Cl)cc(c1)Cl)\N
• InChI: InChI=1S/C15H10Cl3N3O5/c16-7-14(22)26-20-15(19)8-1-2-13(12(3-8)21(23)24)25-11-5-9(17)4-10(18)6-11/h1-6H,7H2,(H2,19,20)
• InChIKey: LEDUWJZHZNZBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[4-(3,5-dichlorophenoxy)-3-nitrophenyl]methylidene}amino 2-chloroacetate
• IUPAC Traditional name: {amino[4-(3,5-dichlorophenoxy)-3-nitrophenyl]methylidene}amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-4-(3,5-dichlorophenoxy)-3-nitrobenzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00177456
• PubChem SID: 162073593
• PubChem CID: 9583053

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2176213
• LogD (pH = 7.4): 4.219111
• Log P: 4.21913
• Molar Refractivity: 96.16 cm^3
• Polarizability: 36.532654 Å^3
• Polar Surface Area: 119.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true