5,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrione | C4H2Br2N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F009
FormulaC4H2Br2N2O3
IUPAC InChI Key
AMATXUCYHHHHHB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H2Br2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11)
IUPAC Name
5,5-dibromo-1,3-diazinane-2,4,6-trione
Common Name5,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrione
Canonical SMILES (Daylight)
O=C1NC(=O)NC(=O)C1(Br)Br
Number of atoms13
Net Charge0
Forcefieldmultiple
Molecule ID126
ChemSpider ID85604
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:00:00 (hh:mm:ss)

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