2-(4-Bromophenyl)acetamide | C8H8BrNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HVQW
FormulaC8H8BrNO
IUPAC InChI Key
ZBARBHKSSXDLMK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H8BrNO/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)
IUPAC Name
2-(4-bromophenyl)acetamide
Common Name2-(4-Bromophenyl)acetamide
Canonical SMILES (Daylight)
NC(=O)Cc1ccc(cc1)Br
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID46529
ChemSpider ID225386
ChEMBL ID 351777
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time15 days, 7:29:16 (hh:mm:ss)

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