(3,4-Dihydroxy-5-nitrobenzylidene)malononitrile | C10H5N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D0PJ
FormulaC10H5N3O4
IUPAC InChI Key
KUXOYSZHUFZKHN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H5N3O4/c11-4-7(5-12)1-6-2-8(13(16)17)10(15)9(14)3-6/h1-3,14-15H
IUPAC Name
2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile
Common Name(3,4-Dihydroxy-5-nitrobenzylidene)malononitrile
Canonical SMILES (Daylight)
N#CC(=Cc1cc(O)c(c(c1)[N+](=O)[O-])O)C#N
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID55692
ChemSpider ID3081815
ChEMBL ID 166486
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time11:12:06 (hh:mm:ss)

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