2-Bromo-5-methoxy-1,4-benzoquinone | C7H5BrO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J2JB
FormulaC7H5BrO3
IUPAC InChI Key
YNEPNZYQQQVSNM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H5BrO3/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3
IUPAC Name
2-bromo-5-methoxycyclohexa-2,5-diene-1,4-dione
Common Name2-Bromo-5-methoxy-1,4-benzoquinone
Canonical SMILES (Daylight)
COC1=CC(=O)C(=CC1=O)Br
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID42820
ChemSpider ID320392
ChEMBL ID 1994224
Visibility Public
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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) 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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time17 days, 2:05:39 (hh:mm:ss)

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