5-(1,5-Dimethyl-1H-benzimidazol-2-yl)-1,3,4-oxadiazol-2(3H)-one | C11H10N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)66AR
FormulaC11H10N4O2
IUPAC InChI Key
BABKXPGVAKYMHF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H11N4O2/c1-6-3-4-8-7(5-6)12-9(15(8)2)10-13-14-11(16)17-10/h3-4H,5H2,1-2H3,(H,14,16)
IUPAC Name
Common Name5-(1,5-Dimethyl-1H-benzimidazol-2-yl)-1,3,4-oxadiazol-2(3H)-one
Canonical SMILES (Daylight)
CC1=CC=C2[C](=C1)=[N]=C(N2C)c1nnc(o1)O
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID112879
ChemSpider ID23120299
ChEMBL ID 21304
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time4:43:12 (hh:mm:ss)

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