Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.

N-substituted imidazoles

Organic compounds

Organoheterocyclic compounds



Calculated Property

kind Value Source
logP -1.5 ALOGPS
logS -1.7 ALOGPS
Water Solubility 2.26e+00 g/l ALOGPS
logP 0.078 ChemAxon
IUPAC Name 1-methyl-1H-imidazol-3-ium ChemAxon
Traditional IUPAC Name 1-methylimidazole ChemAxon
Molecular Weight 83.1118 ChemAxon
Monoisotopic Weight 83.060923234 ChemAxon
SMILES CN1C=C[NH+]=C1 ChemAxon
Molecular Formula C4H7N2 ChemAxon
InChI InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1 ChemAxon
Polar Surface Area (PSA) 19.07 ChemAxon
Refractivity 23.96 ChemAxon
Polarizability 9 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 0 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest basic) 6.82 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Myoglobin : in Human
  • Sensor protein FixL : in Bradyrhizobium japonicum (strain USDA 110)