6-Chloro-2-methyl-1H-benzo[de]isoquinoline-1,3(2H)-dione | C13H8ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZEVU
FormulaC13H8ClNO2
IUPAC InChI Key
SGNIMUROCFTAQZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H8ClNO2/c1-15-12(16)8-4-2-3-7-10(14)6-5-9(11(7)8)13(15)17/h2-6H,1H3
IUPAC Name
Common Name6-Chloro-2-methyl-1H-benzo[de]isoquinoline-1,3(2H)-dione
Canonical SMILES (Daylight)
Cn1c(=O)c2cccc3c2c(c1=O)ccc3Cl
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID92173
ChemSpider ID3346220
ChEMBL ID 1588798
Visibility Public
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Molecular Dynamics (MD) Files

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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 (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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Current Processing StateCompleted
Total Processing Time12:13:24 (hh:mm:ss)

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