chempirical

1-(1H-Imidazol-4-yl)ethan-1-one

C5H6N2OCAS 61985-25-9110.12 g/mol

Open in Covalent MOL file
ONHN
Ketone

Properties

Molecular formula
C5H6N2O
Molar mass
110.12 g/mol
Exact mass
110.0480 Da
logP
0.61Crippen estimate
Polar surface area
45.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
61985-25-9
SMILES
CC(=O)C1=CN=CN1
InChIKey
TUFOJIVMBHBZRQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O/c1-4(8)5-2-6-3-7-5/h2-3H,1H3,(H,6,7)

Weigh it out

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

Names and synonyms

1 names
  • 1-(1H-Imidazol-4-yl)-ethanone hcl

Work with 1-(1H-Imidazol-4-yl)ethan-1-one

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

1H-Imidazole-5-carboxylic acid1072-84-053 % similar Methyl 1H-imidazole-5-carboxylate17325-26-753 % similar Ethyl imidazole-4-carboxylate23785-21-949 % similar 2-Acetylpyrrole1072-83-945 % similar 1-(Pyrimidin-5-yl)ethan-1-one10325-70-945 % similar 1-(1H-Pyrazol-4-yl)-ethanone25016-16-444 % similar Acetylpyrazine22047-25-239 % similar 4-Acetylpyridine1122-54-939 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Methyl-1H-pyrazole-4-carbaldehyde112758-40-4 6-Methyl-3(2H)-pyridazinone13327-27-0 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

PubChem CAS Common Chemistry NIST WebBook