1-(1H-Imidazol-1-yl)ethanone

C5H6N2OCAS 2466-76-4110.12 g/mol

Open in Covalent MOL file
ONN

Properties

Molecular formula
C5H6N2O
Molar mass
110.12 g/mol
Exact mass
110.0480 Da
Melting point
99–105 °C
logP
0.54Crippen estimate
Polar surface area
34.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2466-76-4
SMILES
CC(=O)n1ccnc1
InChIKey
VIHYIVKEECZGOU-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Ethanone, 1-(1H-imidazol-1-yl)-
  • Imidazole, 1-acetyl-
  • 1H-Imidazole, 1-acetyl-
  • Acetylimidazole
  • N-Acetylimidazole
  • 1-Acetylimidazole
  • 1-Acetyl-1H-imidazole
  • 1-(1H-Imidazol-1-yl)ethan-1-one

Work with 1-(1H-Imidazol-1-yl)ethanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1'-Oxalyldiimidazole18637-83-758 % similar 1,1′-Carbonyldiimidazole530-62-158 % similar 1-(tert-Butoxycarbonyl)imidazole49761-82-247 % similar 1-(Trifluoroacetyl)imidazole1546-79-847 % similar 1,1'-Thiocarbonyldiimidazole6160-65-246 % similar 1H-Imidazol-1-ylphenylmethanone10364-94-044 % similar 1-(2,2,3,3,3-Pentafluoro-1-oxopropyl)-1H-imidazole71735-32-543 % similar 1H-Imidazol-1-yl(2,3,4,5,6-pentafluorophenyl)methanone75641-06-443 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methyl-1H-pyrazole-4-carbaldehyde112758-40-4 6-Methylpyridazin-3(2H)-one13327-27-0 1-Methyl-2-imidazolecarboxaldehyde13750-81-7 3-Hydroxypentanedinitrile13880-89-2 2-Aminopyridine N-oxide14150-95-9 4-Methylpyrimidin-2-ol hydrochloride15231-48-8 2-Amino-3-hydroxypyridine16867-03-1 1-Methyl-1H-imidazole-4-carbaldehyde17289-26-8

Elsewhere

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