5-Chloro-1-methyl-1H-benzimidazole-2-carboxamide | C9H8ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3I3D
FormulaC9H8ClN3O
IUPAC InChI Key
OEMMEVHKXILHFR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H9ClN3O/c1-13-7-3-2-5(10)4-6(7)12-9(13)8(11)14/h3-4H,2H2,1H3,(H2,11,14)
IUPAC Name
Common Name5-Chloro-1-methyl-1H-benzimidazole-2-carboxamide
Canonical SMILES (Daylight)
ClC1=CC=C2[C](=C1)=[N]=C(N2C)C(=O)N
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID56300
ChemSpider ID24710931
ChEMBL ID 500857
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 Time6:52:06 (hh:mm:ss)

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