1-Fluoro-2,4-dinitrobenzene | C6H3FN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)78Z5
FormulaC6H3FN2O4
IUPAC InChI Key
LOTKRQAVGJMPNV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
IUPAC Name
1-Fluoro-2,4-dinitrobenzene
Common Name1-Fluoro-2,4-dinitrobenzene
Canonical SMILES (Daylight)
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID42388
ChemSpider ID21106037
ChEMBL ID 167423
Visibility Public
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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time17 days, 6:13:27 (hh:mm:ss)

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