1,1,2,4,4-Pentachloro-1,4-dinitro-but-2-ene | C4HCl5N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D6T9
FormulaC4HCl5N2O4
IUPAC InChI Key
LETWWAASNMTWLI-UPHRSURJSA-N
IUPAC InChI
InChI=1S/C4HCl5N2O4/c5-2(4(8,9)11(14)15)1-3(6,7)10(12)13/h1H/b2-1-
IUPAC Name
1,1,2,4,4-pentachloro-1,4-dinitrobut-2-ene (Z)-1,1,2,4,4-pentachloro-1,4-dinitrobut-2-ene
Common Name1,1,2,4,4-Pentachloro-1,4-dinitro-but-2-ene
Canonical SMILES (Daylight)
[O-][N+](=O)C(/C=C(/C([N+](=O)[O-])(Cl)Cl)\Cl)(Cl)Cl
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID42838
ChemSpider ID4683487
ChEMBL ID 2002658
Visibility Public
Molecule Tags

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 Time17 days, 1:05:40 (hh:mm:ss)

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