C16H11NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U7X2
FormulaC16H11NO5
IUPAC InChI Key
MALGARLLWBWYQV-GQCTYLIASA-N
IUPAC InChI
InChI=1S/C16H11NO5/c18-14(12-2-1-3-13(9-12)17(19)20)6-4-11-5-7-15-16(8-11)22-10-21-15/h1-9H,10H2/b6-4+
IUPAC Name
3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one (E)-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
Common Name
Canonical SMILES (Daylight)
O=C(c1cccc(c1)N(=O)=O)/C=C/c1ccc2c(c1)OCO2
Number of atoms33
Net Charge-2
Forcefieldmultiple
Molecule ID2022751
Visibility Public
Molecule Tags

Format

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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 Time5:38:05 (hh:mm:ss)

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