[amino(3,5-dibromo-4-methoxyphenyl)methylidene]amino 2-chloroacetate

• ChemBase ID: 86432
• Molecular Formular: C10H9Br2ClN2O3
• Molecular Mass: 400.45106
• Monoisotopic Mass: 397.86684384
• SMILES: N(=C(\c1cc(c(c(c1)Br)OC)Br)/N)/OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C(/c1cc(Br)c(c(c1)Br)OC)\N
• InChI: InChI=1S/C10H9Br2ClN2O3/c1-17-9-6(11)2-5(3-7(9)12)10(14)15-18-8(16)4-13/h2-3H,4H2,1H3,(H2,14,15)
• InChIKey: BVGTYVHXLGOTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(3,5-dibromo-4-methoxyphenyl)methylidene]amino 2-chloroacetate
• IUPAC Traditional name: [amino(3,5-dibromo-4-methoxyphenyl)methylidene]amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-3,5-dibromo-4-methoxybenzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00177206
• PubChem SID: 162073548
• PubChem CID: 9583000

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9449534
• LogD (pH = 7.4): 2.9505317
• Log P: 2.9506032
• Molar Refractivity: 74.6937 cm^3
• Polarizability: 29.000807 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true