(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide | C7H10N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AT59
FormulaC7H10N4O3
IUPAC InChI Key
XERJKGMBORTKEO-VZUCSPMQSA-N
IUPAC 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+
IUPAC Name
2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
Common Name(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide
Canonical SMILES (Daylight)
CCNC(=O)NC(=O)/C(=N/OC)/C#N
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID65197
ChemSpider ID4516330
ChEMBL ID 59983
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time14 days, 6:13:21 (hh:mm:ss)

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