(3E)-1-Allyl-3-(1-allyl-5-oxo-2-pyrrolidinylidene)-2,5-pyrrolidinedione | C14H16N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EP2U
FormulaC14H16N2O3
IUPAC InChI Key
RSJAINHWRRIEEV-ZHACJKMWSA-N
IUPAC InChI
InChI=1S/C14H16N2O3/c1-3-7-15-11(5-6-12(15)17)10-9-13(18)16(8-4-2)14(10)19/h3-4H,1-2,5-9H2/b11-10+
IUPAC Name
3-(5-oxo-1-prop-2-enylpyrrolidin-2-ylidene)-1-prop-2-enylpyrrolidine-2,5-dione (3E)-3-(5-oxo-1-prop-2-enylpyrrolidin-2-ylidene)-1-prop-2-enylpyrrolidine-2,5-dione
Common Name(3E)-1-Allyl-3-(1-allyl-5-oxo-2-pyrrolidinylidene)-2,5-pyrrolidinedione
Canonical SMILES (Daylight)
C=CCN1C(=O)CC/C/1=C\1/CC(=O)N(C1=O)CC=C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335689
ChemSpider ID2274544
ChEMBL ID 1979941
Visibility Public
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Format

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NMR Parameters

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 7:36:14 (hh:mm:ss)

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