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Molecule
5-Ethenyl-2-Pyrrolidinone
CAS: 7529-16-0 · C6H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7529-16-0
- Molecular Formula
- C6H9NO
- Molecular Mass
- 111.14 g/mol
Identifiers
CAS Registry Number
7529-16-0
SMILES
C=CC1CCC(O)=N1
InChI Key
OYVDXEVJHXWJAE-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO/c1-2-5-3-4-6(8)7-5/h2,5H,1,3-4H2,(H,7,8)
Names and Synonyms
- 5-Ethenyl-2-Pyrrolidinone Systematic Name
- 2-Pyrrolidinone, 5-ethenyl- Synonym
- 2-Pyrrolidinone, 5-vinyl- Synonym
- 5-Ethenyl-2-pyrrolidinone Synonym
- 5-Vinyl-2-pyrrolidinone Synonym
- MDL 17637-03 Synonym
- (±)-5-Vinylpyrrolidin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.14 g/mol | CAS Common Chemistry |
| 111.14399999999999 g/mol | RDKit | |
| 111.144 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(C=C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO/c1-2-5-3-4-6(8)7-5/h2,5H,1,3-4H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OYVDXEVJHXWJAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Ethenyl-2-pyrrolidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.2913 | RDKit |
| Molar Refractivity | 33.28279999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 111.068413908 g/mol | RDKit |
| Boiling Point | 85-90 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 111.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO.
