BMRB

Biological Magnetic Resonance Data Bank


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

Imidazole

Imidazole bmse000096 - Data bmst000093 - Theory

Imidazole synonyms

Glyoxaline; BRN 0103853; IMIDAZOLE; 1H-Imidazole; Methanimidamide, N,N'-1,2-ethenediyl-; Imutex; 1,3-Diazole; AI3-24703; Iminazole; Imidazole; USAF EK-4733

Wikipedia:

Graphical representations:

imidazole

View large 3D structure

Molecular Formula: C3H4N2

Natural Isotopic Abundance Mass: 68.0772600000

Mono-Isotopic Molecular Masses:

  • C12N14: 68.0374481388
  • C13N14: 71.0475126522
  • C12N15: 70.0315179252
  • C13N15: 71.0475126522

InChI string: InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H

IUPAC: 1H-imidazole

PubChem Compound (CID): 795
KEGG Compound ID: C01589
CAS Registry number: 116421-26-2 146117-15-9 1467-16-9 288-32-4 5587-42-8
ChEBI: 16069
EINECS: 206-019-2
CCRIS: 3345
Beilstein Handbook Reference: 5-23-04-00191
NSC: 60522

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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)