BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

5,6-Dimethylbenzimidazole

Graphical representations:

5,6-Dimethylbenzimidazole image

View large 3D structure

Molecular Formula: C9 H10 N2

Natural Isotopic Abundance Mass: 146.1891

Mono-Isotopic Molecular Masses:

  • C12N14: 146.0843983314
  • C13N14: 155.1145918716
  • C12N15: 148.0784681178
  • C13N15: 157.108661658

InChI String: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

canonical and isomeric SMILES: CC1=CC2=C(C=C1C)N=CN2

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME: PUBCHEM iupac TRADITIONAL NAME
5,6-dimethyl-1H-benzimidazole

PubChem Substance (SID):   103407291   10416524   1094807
PubChem Compound (CID):   675
KEGG: Compound ID   C03114
CAS Registry IDs:   582-60-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Beilstein Registry Number 116595   CAS 582-60-5   ChEBI CHEBI:15890   ChEMBL CHEMBL351132   ChemSpider 13784851   EC Number 209-488-1   MDL number MFCD00005603   MMCD cq_01883   NIST 1732280142   NMRShiftDB 20132890   Sigma-Aldrich D147206_ALDRICH   ZINC ZINC00388593

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773