N-Hydroxy-2-methoxy-5-nitrobenzamide | C8H8N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VR80
FormulaC8H8N2O5
IUPAC InChI Key
IRIGXNYUNPDFAF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H8N2O5/c1-15-7-3-2-5(10(13)14)4-6(7)8(11)9-12/h2-4,12H,1H3,(H,9,11)
IUPAC Name
Common NameN-Hydroxy-2-methoxy-5-nitrobenzamide
Canonical SMILES (Daylight)
ONC(=O)c1cc(ccc1OC)[N+](=O)[O-]
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID63855
ChemSpider ID28577683
ChEMBL ID 2436408
Visibility Public
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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 Time7 days, 10:02:14 (hh:mm:ss)

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