Imidazo[1,2-a]quinoline-2-carbaldehyde | C12H8N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YWOE
FormulaC12H8N2O
IUPAC InChI Key
YXKFEEZDCPHPJL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H9N2O/c15-8-10-7-14-11-4-2-1-3-9(11)5-6-12(14)13-10/h1-6,8H,7H2
IUPAC Name
imidazo[1,2-a]quinoline-2-carbaldehyde
Common NameImidazo[1,2-a]quinoline-2-carbaldehyde
Canonical SMILES (Daylight)
O=C[C]1=Cn2c(=[N]=1)ccc1c2cccc1
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID59069
ChemSpider ID11234997
ChEMBL ID 13338
Visibility Public
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1H NMR Spectrum

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Processing Information

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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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Current Processing StateCompleted
Total Processing Time4 days, 8:39:00 (hh:mm:ss)

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