1,5,6-Trimethyl-1H-benzimidazole | C10H12N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O3ED
FormulaC10H12N2
IUPAC InChI Key
VAGUMRWLRPPMHJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H13N2/c1-7-4-9-10(5-8(7)2)12(3)6-11-9/h4-6,8H,1-3H3
IUPAC Name
1,5,6-trimethylbenzimidazole
Common Name1,5,6-Trimethyl-1H-benzimidazole
Canonical SMILES (Daylight)
CC1=C[C]2=[N]=CN(C=2C=C1C)C
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID66117
ChemSpider ID809978
ChEMBL ID 154946
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 Time8 days, 16:40:33 (hh:mm:ss)

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