N-(2-Oxo-2H-chromen-6-yl)nicotinamide | C15H10N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8TF6
FormulaC15H10N2O3
IUPAC InChI Key
OTMOGWLUPNLPMP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H11N2O3/c18-14-6-3-10-8-12(4-5-13(10)20-14)17-15(19)11-2-1-7-16-9-11/h1-9,11H,(H,17,19)
IUPAC Name
N-(2-oxochromen-6-yl)pyridine-3-carboxamide
Common NameN-(2-Oxo-2H-chromen-6-yl)nicotinamide
Canonical SMILES (Daylight)
O=c1ccc2c(o1)ccc(c2)NC(=O)C1=CC=[CH]=[N]=C1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID165698
ChemSpider ID565066
ChEMBL ID 1448312
Visibility Public
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1H NMR Spectrum

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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 Time4:53:36 (hh:mm:ss)

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