N-[(E)-2-(4-Bromophenyl)vinyl]formamide | C9H8BrNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7ZEO
FormulaC9H8BrNO
IUPAC InChI Key
QYLYAGVAVCXICV-IZZDOVSWSA-N
IUPAC InChI
InChI=1S/C9H9BrNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4,6-7,11H,5H2/b11-6+
IUPAC Name
Common NameN-[(E)-2-(4-Bromophenyl)vinyl]formamide
Canonical SMILES (Daylight)
O=CN/C=C/c1ccc(cc1)Br
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID50872
ChemSpider ID34251277
ChEMBL ID 3277697
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1 day, 4:37:05 (hh:mm:ss)

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