[2-Methoxy-4-(4-morpholinyl)benzylidene]malononitrile | C15H15N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EI9V
FormulaC15H15N3O2
IUPAC InChI Key
AYYOQCGQOTWYQR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15N3O2/c1-19-15-9-14(18-4-6-20-7-5-18)3-2-13(15)8-12(10-16)11-17/h2-3,8-9H,4-7H2,1H3
IUPAC Name
2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]propanedinitrile
Common Name[2-Methoxy-4-(4-morpholinyl)benzylidene]malononitrile
Canonical SMILES (Daylight)
COc1c(C=C(C#N)C#N)ccc(c1)N1CCOCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323469
ChemSpider ID929748
ChEMBL ID 1410823
Visibility Public
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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 Time10:11:18 (hh:mm:ss)

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