(3Z)-3-[(E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazin-1-ylidene]-5-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 71101
• Molecular Formular: C16H11Br2N3O3
• Molecular Mass: 453.08484
• Monoisotopic Mass: 450.91671523
• SMILES: N1C(=O)/C(=N\N=C\c2cc(c(c(c2)Br)O)Br)/c2cc(ccc12)OC
• Canonical SMILES: COc1ccc2c(c1)/C(=N/N=C/c1cc(Br)c(c(c1)Br)O)/C(=O)N2
• InChI: InChI=1S/C16H11Br2N3O3/c1-24-9-2-3-13-10(6-9)14(16(23)20-13)21-19-7-8-4-11(17)15(22)12(18)5-8/h2-7,22H,1H3,(H,20,21,23)/b19-7+
• InChIKey: USNICCNKQKARCC-FBCYGCLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazin-1-ylidene]-5-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazin-1-ylidene]-5-methoxy-1H-indol-2-one
• Synonyms: 3-[(3,5-Dibromo-4-hydroxy-benzylidene)-hydrazono]-5-methoxy-1,3-dihydro-indol-2-one

Database IDs

• PubChem SID: 162103513
• PubChem CID: 68356947

CALCULATED PROPERTIES

• Acid pKa: 6.3317924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7231698
• LogD (pH = 7.4): 2.7176418
• Log P: 3.7823224
• Molar Refractivity: 99.3209 cm^3
• Polarizability: 36.32054 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false