4-Hydroxy-N-methylbenzamide | C8H9NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GXB8
FormulaC8H9NO2
IUPAC InChI Key
VKDNYQKDAXLFIL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H9NO2/c1-9-8(11)6-2-4-7(10)5-3-6/h2-5,10H,1H3,(H,9,11)
IUPAC Name
4-hydroxy-N-methylbenzamide
Common Name4-Hydroxy-N-methylbenzamide
Canonical SMILES (Daylight)
CNC(=O)c1ccc(cc1)O
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID49109
ChemSpider ID106867
ChEMBL ID 235254
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time4:48:26 (hh:mm:ss)

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