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(4E)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-methylidene

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摘 要: (4E)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-methylidene-2-,phenylpyrazolidin-3-one,Canonical SMILES: COC1=CC(=CC(=C1O)[N+](=O)[O-])C=C2C(=C)NN(C2=O)C3=CC=CC=C3,Isomeric SMILES: COC1=CC(=CC(=C1O)[N+](=O)[O-])\C=C\2/C(=C)NN(C2=O)C3=CC=CC
[Synonyms]

[Structure]
 (4E)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-methylidene

[ Properties Computed from Structure]
Molecular Weight353.3288 [g/mol]
Molecular FormulaC18H15N3O5
XLogP3.7
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count3
Tautomer Count4
Exact Mass353.101171
MonoIsotopic Mass353.101171
Topological Polar Surface Area105
Heavy Atom Count26
Formal Charge0
Complexity608
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4E)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-methylidene-2-
phenylpyrazolidin-3-one
Canonical SMILES: COC1=CC(=CC(=C1O)[N+](=O)[O-])C=C2C(=C)NN(C2=O)C3=CC=CC=C3
Isomeric SMILES: COC1=CC(=CC(=C1O)[N+](=O)[O-])\C=C\2/C(=C)NN(C2=O)C3=CC=CC=C3
InChI: InChI=1/C18H15N3O5/c1-11-14(18(23)20(19-11)13-6-4-3-5-7-13)8-12-9-15(21
(24)25)17(22)16(10-12)26-2/h3-10,19,22H,1H2,2H3/b14-8+

 
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