(5-Hydroxy-4,6-dinitro-benzofuran-3-yl)-p-tolyl-methanone | C16H10N2O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N1GX
FormulaC16H10N2O7
IUPAC InChI Key
KNBJPKFWPNKZJH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H10N2O7/c1-8-2-4-9(5-3-8)15(19)10-7-25-12-6-11(17(21)22)16(20)14(13(10)12)18(23)24/h2-7,20H,1H3
IUPAC Name
(5-hydroxy-4,6-dinitro-1-benzofuran-3-yl)-(4-methylphenyl)methanone
Common Name(5-Hydroxy-4,6-dinitro-benzofuran-3-yl)-p-tolyl-methanone
Canonical SMILES (Daylight)
Oc1c(N(=O)=O)cc2occ(c2c1N(=O)=O)C(=O)c1ccc(cc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323398
ChemSpider ID1179195
ChEMBL ID 1408577
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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Data

Current Processing StateCompleted
Total Processing Time15:26:32 (hh:mm:ss)

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