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Cymoxanil-d3 (methoxy-d3)

CAT: 0572-TRC-C988996-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C988996-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2140803-92-3
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])O\N=C(/C#N)\C(=O)NC(=O)NCC
Molecular Formula
C7 2H3 H7 N4 O3
Molecular Weight
201.2
InChI
InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+/i2D3
Additionnal Information
IUPAC name: (1E)-2-(ethylcarbamoylamino)-2-oxo-N-(trideuteriomethoxy)ethanimidoyl cyanide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Cymoxanil-d3 (methoxy-d3)
CAS Number2140803-92-3
PubChem CID124202816
IUPAC Name(1E)-2-(ethylcarbamoylamino)-2-oxo-N-(trideuteriomethoxy)ethanimidoyl cyanide
Molecular FormulaC7H10N4O3
Molecular Weight201.20
XLogP0.7
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity301
SMILES
[2H]C([2H])([2H])O/N=C(\C#N)/C(=O)NC(=O)NCC
InChI
InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+/i2D3
InChIKey
XERJKGMBORTKEO-SGEHABMCSA-N
Chemical Structure
2D Structure
2D structure of Cymoxanil-d3 (methoxy-d3)
CAS: 2140803-92-3
CID: 124202816
Formula: C7H10N4O3
MW: 201.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight201.20
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass201.09412043
Monoisotopic Mass201.09412043
Topological Polar Surface Area104 Ų
Heavy Atom Count14
Formal Charge0
Complexity301
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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