1-Methyl-1H-benzimidazole-2-carboxamide | C9H9N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QEY4
FormulaC9H9N3O
IUPAC InChI Key
QFHJXBDEESMEGA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H10N3O/c1-12-7-5-3-2-4-6(7)11-9(12)8(10)13/h2,4-5H,3H2,1H3,(H2,10,13)
IUPAC Name
1-methylbenzimidazole-2-carboxamide
Common Name1-Methyl-1H-benzimidazole-2-carboxamide
Canonical SMILES (Daylight)
NC(=O)C1=[N]=[C]2=CC=CC=C2N1C
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID56305
ChemSpider ID521854
ChEMBL ID 446985
Visibility Public
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1H NMR Spectrum

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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 Time6:37:10 (hh:mm:ss)

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