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Methyl [5-hydroxy-4-methoxy-2-(3-nitropropanoyl)phenyl]acetate,Benzene

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摘 要:Methyl [5-hydroxy-4-methoxy-2-(3-nitropropanoyl)phenyl]acetate,Benzeneacetic acid, 5-hydroxy-4-methoxy-2-(3-nitro-1-oxopropyl)-, methyl ester, methyl 2-[5-hydroxy-4-methoxy-2-(3-nitropropanoyl)phenyl]acetate,Canonical SMILES: COC1=C(C=C(C(=C1)C(=O)CC
[Synonyms]
Methyl [5-hydroxy-4-methoxy-2-(3-nitropropanoyl)phenyl]acetate
Benzeneacetic acid, 5-hydroxy-4-methoxy-2-(3-nitro-1-oxopropyl)-, methyl ester

[Structure]
Methyl [5-hydroxy-4-methoxy-2-(3-nitropropanoyl)phenyl]acetate,Benzene

[ Properties Computed from Structure]
Molecular Weight297.2607 [g/mol]
Molecular FormulaC13H15NO7
XLogP0.9
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count77
Exact Mass297.084852
MonoIsotopic Mass297.084852
Topological Polar Surface Area116
Heavy Atom Count21
Formal Charge0
Complexity393
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl 2-[5-hydroxy-4-methoxy-2-(3-nitropropanoyl)phenyl]acetate
Canonical SMILES: COC1=C(C=C(C(=C1)C(=O)CC[N+](=O)[O-])CC(=O)OC)O
InChI: InChI=1/C13H15NO7/c1-20-12-7-9(10(15)3-4-14(18)19)8(5-11(12)16)6-13(17)
21-2/h5,7,16H,3-4,6H2,1-2H3

 
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