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N-(4-nitroso-6,7-dihydro-2,1,3-benzoxadiazol-5-yl)hydroxylamine,Canon

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摘 要: N-(4-nitroso-6,7-dihydro-2,1,3-benzoxadiazol-5-yl)hydroxylamine,Canonical SMILES: C1CC2=NON=C2C(=C1NO)N=O,InChI: InChI=1/C6H6N4O3/c11-7-3-1-2-4-6(5(3)8-12)10-13-9-4/h7,11H,1-2H2,Molecular Weight182.13684 [g/mol]Molecular FormulaC6H6N4O3XLogP1.786H-B
[Synonyms]

[Structure]
 N-(4-nitroso-6,7-dihydro-2,1,3-benzoxadiazol-5-yl)hydroxylamine,Canon

[ Properties Computed from Structure]
Molecular Weight182.13684 [g/mol]
Molecular FormulaC6H6N4O3
XLogP1.786
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count1
Tautomer Count4
Exact Mass182.04399
MonoIsotopic Mass182.04399
Topological Polar Surface Area101
Heavy Atom Count13
Formal Charge0
Complexity254
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: N-(4-nitroso-6,7-dihydro-2,1,3-benzoxadiazol-5-yl)hydroxylamine
Canonical SMILES: C1CC2=NON=C2C(=C1NO)N=O
InChI: InChI=1/C6H6N4O3/c11-7-3-1-2-4-6(5(3)8-12)10-13-9-4/h7,11H,1-2H2

 
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