N-(4-Ethoxy-3-nitrophenyl)acetamide | C10H12N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QDB9
FormulaC10H12N2O4
IUPAC InChI Key
UOIPFPSGIAWJAQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H12N2O4/c1-3-16-10-5-4-8(11-7(2)13)6-9(10)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)
IUPAC Name
N-(4-Ethoxy-3-nitrophenyl)acetamide
Common NameN-(4-Ethoxy-3-nitrophenyl)acetamide
Canonical SMILES (Daylight)
CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID133520
ChemSpider ID14919
ChEMBL ID 1563395
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 Time7:37:05 (hh:mm:ss)

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