2-Methyl-1H-indene-1,3(2H)-dione | C10H8O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)61G2
FormulaC10H8O2
IUPAC InChI Key
VBTBCNRVYWGDPP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H8O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6H,1H3
IUPAC Name
2-methylindene-1,3-dione
Common Name2-Methyl-1H-indene-1,3(2H)-dione
Canonical SMILES (Daylight)
CC1C(=O)c2c(C1=O)cccc2
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID48349
ChemSpider ID86802
ChEMBL ID 37772
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time10:56:04 (hh:mm:ss)

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