4-(2,3-Dihydro-1H-imidazol-2-yl)pyridine | C8H10N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XPB6
FormulaC8H10N3
IUPAC InChI Key
NBYWFLRLDBVARN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H10N3/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1,3-6,8,10-11H,2H2
IUPAC Name
Common Name4-(2,3-Dihydro-1H-imidazol-2-yl)pyridine
Canonical SMILES (Daylight)
C1=CN[C@@H](N1)C1=CC=[N]=CC1
Number of atoms21
Net Charge1
Forcefieldmultiple
Molecule ID86471
ChemSpider ID23186334
ChEMBL ID 317842
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Time4:44:45 (hh:mm:ss)

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