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3,4-Dimethyl-5-isoxazolol,3,4-Dimethyl-5-hydroxy-isoxazole, 3,4-dimeth

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摘 要:3,4-Dimethyl-5-isoxazolol,3,4-Dimethyl-5-hydroxy-isoxazole, 3,4-dimethyl-2H-1,2-oxazol-5-one,Canonical SMILES: CC1=C(NOC1=O)C,InChI: InChI=1/C5H7NO2/c1-3-4(2)6-8-5(3)7/h6H,1-2H3,Molecular Weight113.11458 [g/mol]Molecular FormulaC5H7NO2XLogP0.3H-Bond
[Synonyms]
3,4-Dimethyl-5-isoxazolol
3,4-Dimethyl-5-hydroxy-isoxazole

[Structure]
3,4-Dimethyl-5-isoxazolol,3,4-Dimethyl-5-hydroxy-isoxazole, 3,4-dimeth

[ Properties Computed from Structure]
Molecular Weight113.11458 [g/mol]
Molecular FormulaC5H7NO2
XLogP0.3
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count0
Tautomer Count3
Exact Mass113.047678
MonoIsotopic Mass113.047678
Topological Polar Surface Area38.3
Heavy Atom Count8
Formal Charge0
Complexity160
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: 3,4-dimethyl-2H-1,2-oxazol-5-one
Canonical SMILES: CC1=C(NOC1=O)C
InChI: InChI=1/C5H7NO2/c1-3-4(2)6-8-5(3)7/h6H,1-2H3

 
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