N,N-Dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)methanamine | C6H12N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NU5T
FormulaC6H12N3O
IUPAC InChI Key
YCAGTRMZOALUFZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H12N3O/c1-5-7-6(10-8-5)4-9(2)3/h9H,4H2,1-3H3
IUPAC Name
Common NameN,N-Dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)methanamine
Canonical SMILES (Daylight)
C[NH](CC1=[N]=[C](=NO1)C)C
Number of atoms22
Net Charge1
Forcefieldmultiple
Molecule ID84978
ChemSpider ID23179585
ChEMBL ID 88572
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time10:38:11 (hh:mm:ss)

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