2,5-Dimethylpyrazine | C6H8N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1H9Y
FormulaC6H8N2
IUPAC InChI Key
LCZUOKDVTBMCMX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
IUPAC Name
2,5-Dimethylpyrazine
Common Name2,5-Dimethylpyrazine
Canonical SMILES (Daylight)
CC1=[N]=[CH]=[C](=[N]=C1)C
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID38423
ChemSpider ID28992
ChEMBL ID 94709
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

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 Time4:08:15 (hh:mm:ss)

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