2,5-Dibromo-3-isopropyl-6-methyl-1,4-benzoquinone | C10H10Br2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BNT
FormulaC10H10Br2O2
IUPAC InChI Key
GHHZELQYJPWSMG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3
IUPAC Name
2,5-dibromo-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
Common Name2,5-Dibromo-3-isopropyl-6-methyl-1,4-benzoquinone
Canonical SMILES (Daylight)
O=C1C(=C(Br)C(=O)C(=C1Br)C(C)C)C
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID12766
ChemSpider ID31724
ChEMBL ID 1231418
PDB hetId BNT
Visibility Public
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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 (ωB97X/6-31G*) DFT (ωB97X/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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Data

Current Processing StateCompleted
Total Processing Time2 days, 0:29:09 (hh:mm:ss)

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