(2E)-3-(3-Hydroxyphenyl)-2-(1-piperidinylcarbonyl)acrylonitrile | C15H16N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4JO6
FormulaC15H16N2O2
IUPAC InChI Key
NPFJAUFIEAMLBA-UKTHLTGXSA-N
IUPAC InChI
InChI=1S/C15H16N2O2/c16-11-13(9-12-5-4-6-14(18)10-12)15(19)17-7-2-1-3-8-17/h4-6,9-10,18H,1-3,7-8H2/b13-9+
IUPAC Name
3-(3-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (E)-3-(3-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
Common Name(2E)-3-(3-Hydroxyphenyl)-2-(1-piperidinylcarbonyl)acrylonitrile
Canonical SMILES (Daylight)
N#C/C(=C\c1cc(O)ccc1)/C(=O)N1CCCCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323646
ChemSpider ID1232265
ChEMBL ID 1414772
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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Topology History

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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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:24:14 (hh:mm:ss)

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