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1-(1H-Imidazol-1-Yl)Ethanone
CAS: 2466-76-4 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2466-76-4
Molecular Formula:
C5H6N2O
Molecular Weight:
110.11599999999999 g/mol
Names and Synonyms:
1-(1H-Imidazol-1-Yl)Ethanone
Ethanone, 1-(1H-imidazol-1-yl)-
Imidazole, 1-acetyl-
1H-Imidazole, 1-acetyl-
1-(1H-Imidazol-1-yl)ethanone
Acetylimidazole
N-Acetylimidazole
1-Acetylimidazole
1-Acetyl-1H-imidazole
1-(1H-Imidazol-1-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)n1ccnc1
InChI:
InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 110.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N1C=NC=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VIHYIVKEECZGOU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 99-105 °C None | Legacy Database |
| cas-name | 1-(1H-Imidazol-1-yl)ethanone None | Legacy Database |
| LogP | 0.5431999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.11599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.52749999999999 | RDKit |
