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4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]benzoic,

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摘 要: 4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]benzoic,acid,Canonical SMILES: C1=CC(=CC=C1C=NNC(=O)COC2=C(C=C(C=C2)[N+](=O)[O-])Br)C(=O)O,InChI: InChI=1/C16H12BrN3O6/c17-13-7-12(20(24)25)5-6-14(13)26-9-15(21)19-18-8-,10-1-3-11(4-2-10)1
[Synonyms]

[Structure]
 4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]benzoic,

[ Properties Computed from Structure]
Molecular Weight422.18698 [g/mol]
Molecular FormulaC16H12BrN3O6
XLogP4
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass420.990948
MonoIsotopic Mass420.990948
Topological Polar Surface Area131
Heavy Atom Count26
Formal Charge0
Complexity545
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]benzoic
acid
Canonical SMILES: C1=CC(=CC=C1C=NNC(=O)COC2=C(C=C(C=C2)[N+](=O)[O-])Br)C(=O)O
InChI: InChI=1/C16H12BrN3O6/c17-13-7-12(20(24)25)5-6-14(13)26-9-15(21)19-18-8-
10-1-3-11(4-2-10)16(22)23/h1-8H,9H2,(H,19,21)(H,22,23)/f/h19,22H

 
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