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2-(4-iodophenoxy)-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetam

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摘 要: 2-(4-iodophenoxy)-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide,Canonical SMILES: COC1=C(C=C(C=C1)C=NNC(=O)COC2=CC=C(C=C2)I)[N+](=O)[O-],InChI: InChI=1/C16H14IN3O5/c1-24-15-7-2-11(8-14(15)20(22)23)9-18-19-16(21)10-,25-13-5-3-12(17)4-6-13/h2
[Synonyms]

[Structure]
 2-(4-iodophenoxy)-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetam

[ Properties Computed from Structure]
Molecular Weight455.20393 [g/mol]
Molecular FormulaC16H14IN3O5
XLogP4.6
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count2
Exact Mass454.997814
MonoIsotopic Mass454.997814
Topological Polar Surface Area103
Heavy Atom Count25
Formal Charge0
Complexity477
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: 2-(4-iodophenoxy)-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
Canonical SMILES: COC1=C(C=C(C=C1)C=NNC(=O)COC2=CC=C(C=C2)I)[N+](=O)[O-]
InChI: InChI=1/C16H14IN3O5/c1-24-15-7-2-11(8-14(15)20(22)23)9-18-19-16(21)10-
25-13-5-3-12(17)4-6-13/h2-9H,10H2,1H3,(H,19,21)/f/h19H

 
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