N-(2-Methyl-4-nitrophenyl)-2-furamide | C12H10N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W9PV
FormulaC12H10N2O4
IUPAC InChI Key
KTPQOUKFQUCYCP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H10N2O4/c1-8-7-9(14(16)17)4-5-10(8)13-12(15)11-3-2-6-18-11/h2-7H,1H3,(H,13,15)
IUPAC Name
N-(2-methyl-4-nitrophenyl)furan-2-carboxamide
Common NameN-(2-Methyl-4-nitrophenyl)-2-furamide
Canonical SMILES (Daylight)
Cc1cc(ccc1NC(=O)c1ccco1)[N+](=O)[O-]
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID131423
ChemSpider ID2135062
ChEMBL ID 1346016
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 Time9:25:22 (hh:mm:ss)

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