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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 Weight:
121.56700000000001 g/mol
Names and Synonyms:
3-Pyrrolidinone, Hydrochloride (1:1)
3-Pyrrolidinone, hydrochloride
3-Pyrrolidinone, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.O=C1CCNC1
InChI:
InChI=1S/C4H7NO.ClH/c6-4-1-2-5-3-4;/h5H,1-3H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.56700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.029441556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.1 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.029400000000000037 | RDKit |
| molecular_mass | 121.57 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C1CNCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO.ClH/c6-4-1-2-5-3-4;/h5H,1-3H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=DPSTYIOIVSHZRI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 141-142 °C None | Legacy Database |
| cas-name | 3-Pyrrolidinone, hydrochloride (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.741699999999994 | RDKit |
