2-Chloro-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxamide | C11H13ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WUDN
FormulaC11H13ClN2O2
IUPAC InChI Key
VCFATEBHBCXYSF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H14ClN2O2/c1-11(2)4-8-6(5-16-11)3-7(10(13)15)9(12)14-8/h3,7H,4-5H2,1-2H3,(H2,13,15)
IUPAC Name
Common Name2-Chloro-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxamide
Canonical SMILES (Daylight)
NC(=O)C1=[C](=[N]=C2C(=C1)COC(C2)(C)C)Cl
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID150351
ChemSpider ID662014
ChEMBL ID 1719010
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
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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, 21:31:25 (hh:mm:ss)

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