5-Bromo-4-(nitrosomethyl)-1,3-benzodioxole | C8H8BrNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P9D5
FormulaC8H8BrNO3
IUPAC InChI Key
LYKDVWBZLIGUPT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H8BrNO3/c9-6-1-2-7-8(13-4-12-7)5(6)3-10-11/h1-2,10-11H,3-4H2
IUPAC Name
Common Name5-Bromo-4-(nitrosomethyl)-1,3-benzodioxole
Canonical SMILES (Daylight)
ONCc1c(Br)ccc2c1OCO2
Number of atoms21
Net Charge2
Forcefieldmultiple
Molecule ID90346
ChemSpider ID34953843
ChEMBL ID 3679664
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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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Current Processing StateCompleted
Total Processing Time11:42:39 (hh:mm:ss)

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