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Molecule
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
Identifiers
CAS Registry Number
2466-76-4
SMILES
CC(=O)n1ccnc1
InChI Key
VIHYIVKEECZGOU-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3
Names and Synonyms
- 1-(1H-Imidazol-1-Yl)Ethanone Synonym
- Ethanone, 1-(1H-imidazol-1-yl)- Synonym
- Imidazole, 1-acetyl- Synonym
- 1H-Imidazole, 1-acetyl- Synonym
- 1-(1H-Imidazol-1-yl)ethanone Synonym
- Acetylimidazole Synonym
- N-Acetylimidazole Synonym
- 1-Acetylimidazole Synonym
- 1-Acetyl-1H-imidazole Synonym
- 1-(1H-Imidazol-1-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.12 g/mol | CAS Common Chemistry |
| 110.11599999999999 g/mol | RDKit | |
| 110.116 g/mol | RDKit | |
| 111.124 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 0.5432 | RDKit | |
| Molar Refractivity | 28.52749999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 110.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 110.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O.
