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Molecule
2-Pyrrolidone
CAS: 616-45-5 · C4H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 616-45-5
- Molecular Formula
- C4H7NO
- Molecular Mass
- 85.11 g/mol
Identifiers
CAS Registry Number
616-45-5
SMILES
OC1=NCCC1
InChI Key
HNJBEVLQSNELDL-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
Names and Synonyms
- 2-Pyrrolidone Synonym
- 2-Pyrrolidinone Synonym
- 2-Pyrrolidone Synonym
- γ-Butyrolactam Synonym
- α-Pyrrolidone Synonym
- γ-Aminobutyric lactam Synonym
- α-Pyrrolidinone Synonym
- Butyrolactam Synonym
- Pyrrolidone Synonym
- γ-Aminobutyrolactam Synonym
- 2-Oxopyrrolidine Synonym
- 2-Pyrol Synonym
- 4-Aminobutyric acid lactam Synonym
- γ-Aminobutyric acid lactam Synonym
- 2-Tetrahydropyrrolone Synonym
- Butanoic acid, 4-amino-, lactam Synonym
- Azacyclopentan-2-one Synonym
- NSC 4593 Synonym
- NSC 8413 Synonym
- Soluphor P Synonym
- 2-Oxo-4-butyrolactam Synonym
- Kollisolv PYR Synonym
- Pyrrolidin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.11 g/mol | CAS Common Chemistry |
| 85.10600000000001 g/mol | RDKit | |
| 85.106 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.116 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Pyrrolidone | CAS Common Chemistry |
| Canonical SMILES | O=C1NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.0 °C | CAS Common Chemistry |
| Name | 2-Pyrrolidone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 0.7366999999999999 | RDKit |
| 0.7367 | RDKit | |
| Molar Refractivity | 24.164799999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 85.052763844 g/mol | RDKit |
| Boiling Point | 76 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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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Quick conversion
MW = 85.11 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO.
