N-(3-Bromophenyl)-2-chloro-5-nitrobenzamide | C13H8BrClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6X2F
FormulaC13H8BrClN2O3
IUPAC InChI Key
DKDOCSFWPDNCIO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H8BrClN2O3/c14-8-2-1-3-9(6-8)16-13(18)11-7-10(17(19)20)4-5-12(11)15/h1-7H,(H,16,18)
IUPAC Name
N-(3-bromophenyl)-2-chloro-5-nitrobenzamide
Common NameN-(3-Bromophenyl)-2-chloro-5-nitrobenzamide
Canonical SMILES (Daylight)
Brc1cccc(c1)NC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID137224
ChemSpider ID1146274
ChEMBL ID 2325224
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, 13:08:42 (hh:mm:ss)

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