4,7-Dimethyl-1H-indole-2,3-dione | C10H9NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BSGO
FormulaC10H9NO2
IUPAC InChI Key
VYRDPBOVRAVNKT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H9NO2/c1-5-3-4-6(2)8-7(5)9(12)10(13)11-8/h3-4H,1-2H3,(H,11,12,13)
IUPAC Name
4,7-dimethyl-1H-indole-2,3-dione
Common Name4,7-Dimethyl-1H-indole-2,3-dione
Canonical SMILES (Daylight)
Cc1ccc(c2c1C(=O)C(=O)N2)C
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID55906
ChemSpider ID2514632
ChEMBL ID 223254
Visibility Public
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1H NMR Spectrum

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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 Time5:48:25 (hh:mm:ss)

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