[4-(4-Morpholinyl)benzylidene]malononitrile | C14H13N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E07O
FormulaC14H13N3O
IUPAC InChI Key
CHKTYKSOGLZPFK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13N3O/c15-10-13(11-16)9-12-1-3-14(4-2-12)17-5-7-18-8-6-17/h1-4,9H,5-8H2
IUPAC Name
2-[(4-morpholin-4-ylphenyl)methylidene]propanedinitrile
Common Name[4-(4-Morpholinyl)benzylidene]malononitrile
Canonical SMILES (Daylight)
N#CC(=Cc1ccc(cc1)N1CCOCC1)C#N
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID177418
ChemSpider ID284857
ChEMBL ID 420385
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time8 days, 15:06:21 (hh:mm:ss)

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