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Molecule
1-Acetyl-2-Imidazolidinone
CAS: 5391-39-9 · C5H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5391-39-9
- Molecular Formula
- C5H8N2O2
- Molecular Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
5391-39-9
SMILES
CC(=O)N1CCN=C1O
InChI Key
JJWACYUTERPMBM-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O2/c1-4(8)7-3-2-6-5(7)9/h2-3H2,1H3,(H,6,9)
Names and Synonyms
- 1-Acetyl-2-Imidazolidinone Synonym
- 2-Imidazolidinone, 1-acetyl- Synonym
- 1-Acetyl-2-imidazolidinone Synonym
- N-Acetyl-2-imidazolidinone Synonym
- N-Acetylimidazolidinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.131 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCN1C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O2/c1-4(8)7-3-2-6-5(7)9/h2-3H2,1H3,(H,6,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JJWACYUTERPMBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171.5-173 °C | CAS Common Chemistry |
| Name | 1-Acetyl-2-imidazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.900000000000006 Ų | RDKit |
| 52.9 Ų | RDKit | |
| 52.67 Ų | chempirical lib | |
| LogP | -0.2375000000000001 | RDKit |
| -0.2375 | RDKit | |
| Molar Refractivity | 32.31779999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 128.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 128.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2O2.
