(2S)-2-Methyl-1-indanone | C10H10O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)33M7
FormulaC10H10O
IUPAC InChI Key
BEKNOGMQVKBMQN-ZETCQYMHSA-N
IUPAC InChI
InChI=1S/C10H10O/c1-7-6-8-4-2-3-5-9(8)10(7)11/h2-5,7H,6H2,1H3/t7-/m0/s1
IUPAC Name
(2S)-2-methyl-2,3-dihydroinden-1-one
Common Name(2S)-2-Methyl-1-indanone
Canonical SMILES (Daylight)
O=C1[C@@H](C)Cc2c1cccc2
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID51904
ChemSpider ID5362421
ChEMBL ID 155191
Visibility Public
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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 Time8:39:27 (hh:mm:ss)

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