4,4'-Dinitrobiphenyl | C12H8N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GR2S
FormulaC12H8N2O4
IUPAC InChI Key
BDLNCFCZHNKBGI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H8N2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H
IUPAC Name
1-nitro-4-(4-nitrophenyl)benzene
Common Name4,4'-Dinitrobiphenyl
Canonical SMILES (Daylight)
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID103072
ChemSpider ID14482
ChEMBL ID 73297
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 Time14:01:27 (hh:mm:ss)

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