2-Hydroxy-N-(4-methyl-2-nitrophenyl)-3-nitrobenzamide | C14H11N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2N0Q
FormulaC14H11N3O6
IUPAC InChI Key
ILZBTXJTJLPKLA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11N3O6/c1-8-5-6-10(12(7-8)17(22)23)15-14(19)9-3-2-4-11(13(9)18)16(20)21/h2-7,18H,1H3,(H,15,19)
IUPAC Name
2-hydroxy-N-(4-methyl-2-nitrophenyl)-3-nitrobenzamide
Common Name2-Hydroxy-N-(4-methyl-2-nitrophenyl)-3-nitrobenzamide
Canonical SMILES (Daylight)
Cc1ccc(c(c1)[N+](=O)[O-])NC(=O)c1cccc(c1O)[N+](=O)[O-]
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275313
ChemSpider ID224425
ChEMBL ID 512058
Visibility Public
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1H NMR Spectrum

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Processing Information

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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Current Processing StateCompleted
Total Processing Time1 day, 9:46:14 (hh:mm:ss)

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