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3,5-Dimethyl-NAPQI

CAT: 0862-GW8849-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0862-GW8849-25mgSize:25 mg
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CAS Number
74827-85-3
Storage Conditions
-20°C
Hazardous Class
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Chemical Information

N-Acetyl-3,5-dimethyl-4-benzoquinone imine

reduction with GSH gives 3,5-dimethylacetaminophen; structure given in first source; also formed by oxidation of 3,5-dimethylacetaminophen with horseradish peroxidase

CAS Number74827-85-3
PubChem CID126483
IUPAC NameN-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
Molecular FormulaC10H11NO2
Molecular Weight177.20
XLogP1.3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity335
SMILES
CC1=CC(=NC(=O)C)C=C(C1=O)C
InChI
InChI=1S/C10H11NO2/c1-6-4-9(11-8(3)12)5-7(2)10(6)13/h4-5H,1-3H3
InChIKey
VUPORYDINWWWKZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Acetyl-3,5-dimethyl-4-benzoquinone imine
CAS: 74827-85-3
CID: 126483
Formula: C10H11NO2
MW: 177.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.20
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass177.078978594
Monoisotopic Mass177.078978594
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity335
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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