3-(3-Methoxyphenyl)-1-methyl-1H-pyrrole-2,5-dione | C12H11NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5YTH
FormulaC12H11NO3
IUPAC InChI Key
DBZVFURVMWKTSK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H11NO3/c1-13-11(14)7-10(12(13)15)8-4-3-5-9(6-8)16-2/h3-7H,1-2H3
IUPAC Name
3-(3-methoxyphenyl)-1-methylpyrrole-2,5-dione
Common Name3-(3-Methoxyphenyl)-1-methyl-1H-pyrrole-2,5-dione
Canonical SMILES (Daylight)
COc1cccc(c1)C1=CC(=O)N(C1=O)C
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID116764
ChemSpider ID14959583
ChEMBL ID 446119
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 Time5:57:07 (hh:mm:ss)

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