4'-Methyl-3'H-spiro[cyclohexane-1,1'-furo[3,4-c]pyridin]-3'-one | C13H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CWN0
FormulaC13H15NO2
IUPAC InChI Key
RFAVWRAYSJWATO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16NO2/c1-9-11-10(5-8-14-9)13(16-12(11)15)6-3-2-4-7-13/h5,8,11H,2-4,6-7H2,1H3
IUPAC Name
Common Name4'-Methyl-3'H-spiro[cyclohexane-1,1'-furo[3,4-c]pyridin]-3'-one
Canonical SMILES (Daylight)
O=C1OC2(C3=C1C(=[N]=[CH]=C3)C)CCCCC2
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID194289
ChemSpider ID31134870
ChEMBL ID 3128258
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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