6-(4-Bromophenyl)-4-(1-methyl-1H-pyrrol-2-yl)-1-nitroso-2-oxo-1,2-dihydro-3-pyridinecarbonitrile | C17H11BrN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XIA0
FormulaC17H11BrN4O2
IUPAC InChI Key
OFZWZUSYBVYXLR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H11BrN4O2/c1-21-8-2-3-15(21)13-9-16(11-4-6-12(18)7-5-11)22(20-24)17(23)14(13)10-19/h2-9H,1H3
IUPAC Name
Common Name6-(4-Bromophenyl)-4-(1-methyl-1H-pyrrol-2-yl)-1-nitroso-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
Canonical SMILES (Daylight)
N#Cc1c(=O)n(N=O)c(cc1c1cccn1C)c1ccc(cc1)Br
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338963
ChemSpider ID31118489
ChEMBL ID 2235181
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 18:56:01 (hh:mm:ss)

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