N-(2-Methylphenyl)isonicotinamide1-oxide | C13H12N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L2KL
FormulaC13H12N2O2
IUPAC InChI Key
LFUSXJTVYZRYFS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12N2O2/c1-10-4-2-3-5-12(10)14-13(16)11-6-8-15(17)9-7-11/h2-9H,1H3,(H,14,16)
IUPAC Name
N-(2-methylphenyl)-1-oxidopyridin-1-ium-4-carboxamide
Common NameN-(2-Methylphenyl)isonicotinamide1-oxide
Canonical SMILES (Daylight)
[O-][n+]1ccc(cc1)C(=O)Nc1ccccc1C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151153
ChemSpider ID1739710
ChEMBL ID 1893402
Visibility Public
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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 Time2 days, 19:27:16 (hh:mm:ss)

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