2-(1-Hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetamide | C8H9NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YVRF
FormulaC8H9NO3
IUPAC InChI Key
CJJCCPNQRODTES-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H9NO3/c9-7(11)5-8(12)3-1-6(10)2-4-8/h1-4,12H,5H2,(H2,9,11)
IUPAC Name
2-(1-hydroxy-4-oxo-1-cyclohexa-2,5-dienyl)acetamide
Common Name2-(1-Hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetamide
Canonical SMILES (Daylight)
NC(=O)C[C@]1(O)C=CC(=O)C=C1
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID53827
ChemSpider ID351482
ChEMBL ID 1997664
Visibility Public
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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 Time3 days, 17:07:33 (hh:mm:ss)

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