1-[(2R)-2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole | C14H14Cl2N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HL0A
FormulaC14H14Cl2N2O
IUPAC InChI Key
GMEFEVFVFZJTCG-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C14H15Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-5,8,10,14H,1,6-7,9H2/t14-/m0/s1
IUPAC Name
1-[(2R)-2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole
Common Name1-[(2R)-2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
Canonical SMILES (Daylight)
C=CCO[C@H](c1ccc(cc1Cl)Cl)CN1C=[N]=[CH]=C1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID701599
ChemSpider ID5036681
ChEMBL ID 1359713
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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Data

Current Processing StateCompleted
Total Processing Time13:13:05 (hh:mm:ss)

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