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5-Ethenyl-2-Pyrrolidinone
CAS: 7529-16-0 | C6H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7529-16-0
Molecular Formula:
C6H9NO
Molecular Weight:
111.14399999999999 g/mol
Names and Synonyms:
5-Ethenyl-2-Pyrrolidinone
(±)-5-Vinylpyrrolidin-2-one
MDL 17637-03
5-Vinyl-2-pyrrolidinone
5-Ethenyl-2-pyrrolidinone
2-Pyrrolidinone, 5-vinyl-
2-Pyrrolidinone, 5-ethenyl-
Identifiers:
SMILES:
C=CC1CCC(O)=N1
InChI:
InChI=1S/C6H9NO/c1-2-5-3-4-6(8)7-5/h2,5H,1,3-4H2,(H,7,8)
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 | 111.14399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 1.2913 | RDKit |
| molecular_mass | 111.14 g/mol | Legacy Database |
| cas-boiling-point | 85-90 °C @ Press: 0.1 Torr None | Legacy Database |
| cas-canonical-smile | O=C1NC(C=C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO/c1-2-5-3-4-6(8)7-5/h2,5H,1,3-4H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=OYVDXEVJHXWJAE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Ethenyl-2-pyrrolidinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.28279999999999 | RDKit |
