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formaldehyde; 2-hydroxy-5-nitrosocyclohepta-2,4,6-trien-1-one,Canonic

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摘 要: formaldehyde; 2-hydroxy-5-nitrosocyclohepta-2,4,6-trien-1-one,Canonical SMILES: C=O.C1=CC(=O)C(=CC=C1N=O)O,InChI: InChI=1/C7H5NO3.CH2O/c9-6-3-1-5(8-11)2-4-7(6)10;1-2/h1-4H,(H,9,,10);1H2/f/h9H;,Molecular Weight181.14548 [g/mol]Molecular FormulaC8H7NO
[Synonyms]

[Structure]
 formaldehyde; 2-hydroxy-5-nitrosocyclohepta-2,4,6-trien-1-one,Canonic

[ Properties Computed from Structure]
Molecular Weight181.14548 [g/mol]
Molecular FormulaC8H7NO4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count0
Tautomer Count4
Exact Mass181.037508
MonoIsotopic Mass181.037508
Topological Polar Surface Area83.8
Heavy Atom Count13
Formal Charge0
Complexity288
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: formaldehyde; 2-hydroxy-5-nitrosocyclohepta-2,4,6-trien-1-one
Canonical SMILES: C=O.C1=CC(=O)C(=CC=C1N=O)O
InChI: InChI=1/C7H5NO3.CH2O/c9-6-3-1-5(8-11)2-4-7(6)10;1-2/h1-4H,(H,9,
10);1H2/f/h9H;

 
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