2-Benzyl-6-bromo-1H-benzo[de]isoquinoline-1,3(2H)-dione | C19H12BrNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LU1D
FormulaC19H12BrNO2
IUPAC InChI Key
LTXFSFCKLPHRPP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H12BrNO2/c20-16-10-9-15-17-13(16)7-4-8-14(17)18(22)21(19(15)23)11-12-5-2-1-3-6-12/h1-10H,11H2
IUPAC Name
Common Name2-Benzyl-6-bromo-1H-benzo[de]isoquinoline-1,3(2H)-dione
Canonical SMILES (Daylight)
Brc1ccc2c3c1cccc3c(=O)n(c2=O)Cc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338945
ChemSpider ID2104594
ChEMBL ID 2234774
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) 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 Time2 days, 6:10:01 (hh:mm:ss)

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