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3-Pyrrolidinone
CAS: 96-42-4 | C4H7NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
96-42-4
Molecular Formula:
C4H7NO
Molecular Weight:
85.106 g/mol
Names and Synonyms:
3-Pyrrolidinone
Common Name
3-Pyrrolidinone
Synonym
NSC 31423
Synonym
3-Pyrrolidone
Synonym
Identifiers:
SMILES:
O=C1CCNC1
InChI:
InChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 85.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C1CNCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QGKLPGKXAVVPOJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Pyrrolidinone None | Legacy Database |
| LogP | -0.45120000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 85.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 85.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.493699999999993 | RDKit |