benzylidenecyclopentanone | C12H12O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7UZ1
FormulaC12H12O
IUPAC InChI Key
ZFJFROHCPHULKY-PKNBQFBNSA-N
IUPAC InChI
InChI=1S/C12H12O/c13-12-8-4-7-11(12)9-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2/b11-9+
IUPAC Name
(2E)-2-(phenylmethylidene)cyclopentan-1-one
Common Namebenzylidenecyclopentanone
Canonical SMILES (Daylight)
O=C1CCC/C/1=C\c1ccccc1
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID88256
ChemSpider ID1267481
ChEMBL ID 1302240
Visibility Public
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Format

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:53:03 (hh:mm:ss)

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