1-(4-Chlorobenzyl)-2-imidazolidinone | C10H11ClN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)84N9
FormulaC10H11ClN2O
IUPAC InChI Key
VGAYAKUGIATWRR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11ClN2O/c11-9-3-1-8(2-4-9)7-13-6-5-12-10(13)14/h1-4H,5-7H2,(H,12,14)
IUPAC Name
1-[(4-chlorophenyl)methyl]imidazolidin-2-one
Common Name1-(4-Chlorobenzyl)-2-imidazolidinone
Canonical SMILES (Daylight)
O=C1NCCN1Cc1ccc(cc1)Cl
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID87752
ChemSpider ID4253033
ChEMBL ID 597685
Visibility Public
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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 Time1 day, 2:40:19 (hh:mm:ss)

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