3-(9-Bromo-1-oxo-1,2-dihydrobenzo[h]isoquinolin-6-yl)propanenitrile | C16H11BrN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V928
FormulaC16H11BrN2O
IUPAC InChI Key
HRHUMNHKFIYYMA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H11BrN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2H2,(H,19,20)
IUPAC Name
Common Name3-(9-Bromo-1-oxo-1,2-dihydrobenzo[h]isoquinolin-6-yl)propanenitrile
Canonical SMILES (Daylight)
N#CCCc1cc2cc[nH]c(=O)c2c2c1ccc(c2)Br
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID181035
ChemSpider ID23308187
ChEMBL ID 249401
Visibility Public
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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 Time32 days, 7:00:51 (hh:mm:ss)

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