4,8-Dimethyl-5-nitro-2-(4-pyridinyl)quinoline | C16H13N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R63J
FormulaC16H13N3O2
IUPAC InChI Key
FJJPYWAVAUJTFN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15N3O2/c1-10-3-4-14(19(20)21)15-11(2)9-13(18-16(10)15)12-5-7-17-8-6-12/h3-5,7-9,15H,6H2,1-2H3
IUPAC Name
Common Name4,8-Dimethyl-5-nitro-2-(4-pyridinyl)quinoline
Canonical SMILES (Daylight)
[O-][N+](=O)c1ccc(c2=[N]=[C](=CC(=c12)C)C1=CC=[N]=[CH]=C1)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274555
ChemSpider ID23344301
ChEMBL ID 445345
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 18:27:14 (hh:mm:ss)

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