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Molecule
2-Oxo-1-Pyrrolidineacetic Acid
CAS: 53934-76-2 · C6H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53934-76-2
- Molecular Formula
- C6H9NO3
- Molecular Mass
- 143.14 g/mol
Identifiers
CAS Registry Number
53934-76-2
SMILES
O=C(O)CN1CCCC1=O
InChI Key
JGPIWNNFLKDTSR-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO3/c8-5-2-1-3-7(5)4-6(9)10/h1-4H2,(H,9,10)
Names and Synonyms
- 2-Oxo-1-Pyrrolidineacetic Acid Synonym
- 1-Pyrrolidineacetic acid, 2-oxo- Synonym
- 2-Oxo-1-pyrrolidineacetic acid Synonym
- 2-Pyrrolidinoneacetic acid Synonym
- (2-Oxopyrrolidin-1-yl)acetic acid Synonym
- 2-Pyrrolidinon-1-ylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.14 g/mol | CAS Common Chemistry |
| 143.142 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1C(=O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO3/c8-5-2-1-3-7(5)4-6(9)10/h1-4H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JGPIWNNFLKDTSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-Oxo-1-pyrrolidineacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | -0.3066000000000002 | RDKit |
| -0.3066 | RDKit | |
| Molar Refractivity | 33.449799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 143.058243148 g/mol | RDKit |
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 = 143.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO3.
