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Molecule
4-Hydroxy-2-Pyrrolidinone
CAS: 25747-41-5 · C4H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25747-41-5
- Molecular Formula
- C4H7NO2
- Molecular Mass
- 101.10 g/mol
Identifiers
CAS Registry Number
25747-41-5
SMILES
OC1=NCC(O)C1
InChI Key
IOGISYQVOGVIEU-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2/c6-3-1-4(7)5-2-3/h3,6H,1-2H2,(H,5,7)
Names and Synonyms
- 4-Hydroxy-2-Pyrrolidinone Synonym
- 2-Pyrrolidinone, 4-hydroxy- Synonym
- 4-Hydroxy-2-pyrrolidinone Synonym
- γ-Amino-β-hydroxybutyric lactam Synonym
- β-Hydroxy-γ-aminobutyrolactam Synonym
- 4-Hydroxy-2-pyrrolidone Synonym
- DL-2-Oxo-4-hydroxypyrrolidine Synonym
- (±)-4-Hydroxypyrrolidone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.10 g/mol | CAS Common Chemistry |
| 101.10499999999999 g/mol | RDKit | |
| 101.105 g/mol | RDKit | |
| Canonical SMILES | O=C1NCC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2/c6-3-1-4(7)5-2-3/h3,6H,1-2H2,(H,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=IOGISYQVOGVIEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 4-Hydroxy-2-pyrrolidinone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | -0.2925000000000002 | RDKit |
| -0.2925 | RDKit | |
| Molar Refractivity | 25.554599999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 101.047678464 g/mol | RDKit |
| Boiling Point | 130-150 °C @ 0.05-0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
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 |
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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 = 101.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO2.
