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Molecule
3-Pyrrolidinone, Hydrochloride (1:1)
CAS: 3760-52-9 · C4H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3760-52-9
- Molecular Formula
- C4H8ClNO
- Molecular Mass
- 121.57 g/mol
Identifiers
CAS Registry Number
3760-52-9
SMILES
Cl.O=C1CCNC1
InChI Key
DPSTYIOIVSHZRI-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO.ClH/c6-4-1-2-5-3-4;/h5H,1-3H2;1H
Names and Synonyms
- 3-Pyrrolidinone, Hydrochloride (1:1) Systematic Name
- 3-Pyrrolidinone, hydrochloride (1:1) Synonym
- 3-Pyrrolidinone, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.57 g/mol | CAS Common Chemistry |
| 121.56700000000001 g/mol | RDKit | |
| 121.567 g/mol | RDKit | |
| 121.564 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO.ClH/c6-4-1-2-5-3-4;/h5H,1-3H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DPSTYIOIVSHZRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-142 °C | CAS Common Chemistry |
| Name | 3-Pyrrolidinone, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | -0.029400000000000037 | RDKit |
| -0.0294 | RDKit | |
| Molar Refractivity | 29.741699999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 121.029441556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 121.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8ClNO.
