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Molecule
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 Mass
- 85.11 g/mol
Identifiers
CAS Registry Number
96-42-4
SMILES
O=C1CCNC1
InChI Key
QGKLPGKXAVVPOJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2
Names and Synonyms
- 3-Pyrrolidinone Systematic Name
- 3-Pyrrolidinone Synonym
- 3-Pyrrolidone Synonym
- NSC 31423 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.11 g/mol | CAS Common Chemistry |
| 85.106 g/mol | RDKit | |
| Canonical SMILES | O=C1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QGKLPGKXAVVPOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Pyrrolidinone | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | -0.45120000000000005 | RDKit |
| -0.4512 | RDKit | |
| Molar Refractivity | 22.493699999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 85.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 85.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO.
