(2R)-N-(2-Chloro-5-nitrophenyl)-2-methylbutanamide | C11H13ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BR6U
FormulaC11H13ClN2O3
IUPAC InChI Key
IDRPRRKCCRJQMC-SSDOTTSWSA-N
IUPAC InChI
InChI=1S/C11H13ClN2O3/c1-3-7(2)11(15)13-10-6-8(14(16)17)4-5-9(10)12/h4-7H,3H2,1-2H3,(H,13,15)/t7-/m1/s1
IUPAC Name
(2R)-N-(2-chloro-5-nitrophenyl)-2-methylbutanamide
Common Name(2R)-N-(2-Chloro-5-nitrophenyl)-2-methylbutanamide
Canonical SMILES (Daylight)
[O-][N+](=O)c1cc(NC(=O)[C@@H](CC)C)c(cc1)Cl
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID167587
ChemSpider ID736250
ChEMBL ID 1584349
Visibility Public
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1H NMR Spectrum

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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 Time3:10:00 (hh:mm:ss)

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