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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 Weight:
85.10600000000001 g/mol
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
Identifiers:
SMILES:
OC1=NCCC1
InChI:
InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 85.10600000000001 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 | 1 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 | 32.59 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7366999999999999 | RDKit |
| molecular_mass | 85.11 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Pyrrolidone None | Legacy Database |
| cas-boiling-point | 76 °C @ Press: 0.2 Torr None | Legacy Database |
| cas-canonical-smile | O=C1NCCC1 None | Legacy Database |
| cas-density | 1.116 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 25.0 °C None | Legacy Database |
| cas-name | 2-Pyrrolidone None | Legacy Database |
| wikipedia-name | 2-Pyrrolidone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.164799999999993 | RDKit |