4-[2-(3,4-Dimethoxy-phenyl)-vinyl]-pyridine | C15H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L9QB
FormulaC15H15NO2
IUPAC InChI Key
RHJMLNYSBPBNNX-ONEGZZNKSA-N
IUPAC InChI
InChI=1S/C15H16NO2/c1-17-14-6-5-13(11-15(14)18-2)4-3-12-7-9-16-10-8-12/h3-7,9-11H,8H2,1-2H3/b4-3+
IUPAC Name
4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridine 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyridine
Common Name4-[2-(3,4-Dimethoxy-phenyl)-vinyl]-pyridine
Canonical SMILES (Daylight)
COc1cc(/C=C/C2=CC=[N]=[CH]=C2)ccc1OC
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230710
ChemSpider ID613358
ChEMBL ID 69003
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time34 days, 22:59:59 (hh:mm:ss)

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