2-(2-Nitrophenyl)-1H-isoindole-1,3(2H)-dione | C14H8N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SCPR
FormulaC14H8N2O4
IUPAC InChI Key
FHPIULWDFMBJQJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H8N2O4/c17-13-9-5-1-2-6-10(9)14(18)15(13)11-7-3-4-8-12(11)16(19)20/h1-8H
IUPAC Name
2-(2-nitrophenyl)isoindole-1,3-dione
Common Name2-(2-Nitrophenyl)-1H-isoindole-1,3(2H)-dione
Canonical SMILES (Daylight)
O=C1c2ccccc2C(=O)N1c1ccccc1[N+](=O)[O-]
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID126624
ChemSpider ID91545
ChEMBL ID 97672
Visibility Public
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1H NMR Spectrum

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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 Time9:50:20 (hh:mm:ss)

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