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Molecule
4-Acetoxy-2-Azetidinone
CAS: 28562-53-0 · C5H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28562-53-0
- Molecular Formula
- C5H7NO3
- Molecular Mass
- 129.11 g/mol
Identifiers
CAS Registry Number
28562-53-0
SMILES
CC(=O)OC1CC(O)=N1
InChI Key
OEYMQQDJCUHKQS-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO3/c1-3(7)9-5-2-4(8)6-5/h5H,2H2,1H3,(H,6,8)
Names and Synonyms
- 4-Acetoxy-2-Azetidinone Systematic Name
- 2-Azetidinone, 4-(acetyloxy)- Synonym
- 2-Azetidinone, 4-hydroxy-, acetate (ester) Synonym
- 4-(Acetyloxy)-2-azetidinone Synonym
- 4-Acetoxy-2-azetidinone Synonym
- 2-Acetoxyazetidin-4-one Synonym
- (±)-4-Acetoxy-2-azetidinone Synonym
- (4-Oxoazetidin-2-yl) acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.11 g/mol | CAS Common Chemistry |
| 129.11499999999998 g/mol | RDKit | |
| 129.115 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1NC(=O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO3/c1-3(7)9-5-2-4(8)6-5/h5H,2H2,1H3,(H,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OEYMQQDJCUHKQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Acetoxy-2-azetidinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 0.23579999999999995 | RDKit |
| 0.2358 | RDKit | |
| Molar Refractivity | 30.23479999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 129.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 129.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NO3.
