N-(4-Methoxy-2-nitrophenyl)benzamide | C14H12N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OTX4
FormulaC14H12N2O4
IUPAC InChI Key
HYMFJDOCRJHHTH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12N2O4/c1-20-11-7-8-12(13(9-11)16(18)19)15-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,17)
IUPAC Name
N-(4-methoxy-2-nitrophenyl)benzamide
Common NameN-(4-Methoxy-2-nitrophenyl)benzamide
Canonical SMILES (Daylight)
COc1ccc(c(c1)[N+](=O)[O-])NC(=O)c1ccccc1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID212022
ChemSpider ID241263
ChEMBL ID 1563642
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 Time34 days, 22:59:59 (hh:mm:ss)

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