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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 Mass:
110.12 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
Key Properties
Melting Point
99-105 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.12 g/mol | CAS Common Chemistry |
| 110.11599999999999 g/mol | RDKit | |
| 110.048012812 g/mol | RDKit | |
| Canonical SMILES | O=C(N1C=NC=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIHYIVKEECZGOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-105 °C | CAS Common Chemistry |
| Name | 1-(1H-Imidazol-1-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 0.5431999999999999 | RDKit |
| Molar Refractivity | 28.52749999999999 | RDKit |
