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2-Oxo-1-Pyrrolidineacetic Acid
CAS: 53934-76-2 | C6H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53934-76-2
Molecular Formula:
C6H9NO3
Molecular Weight:
143.142 g/mol
Names and Synonyms:
2-Oxo-1-Pyrrolidineacetic Acid
1-Pyrrolidineacetic acid, 2-oxo-
2-Oxo-1-pyrrolidineacetic acid
2-Pyrrolidinoneacetic acid
(2-Oxopyrrolidin-1-yl)acetic acid
2-Pyrrolidinon-1-ylacetic acid
Identifiers:
SMILES:
O=C(O)CN1CCCC1=O
InChI:
InChI=1S/C6H9NO3/c8-5-2-1-3-7(5)4-6(9)10/h1-4H2,(H,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 143.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CN1C(=O)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO3/c8-5-2-1-3-7(5)4-6(9)10/h1-4H2,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=JGPIWNNFLKDTSR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 143 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 2-Oxo-1-pyrrolidineacetic acid None | Legacy Database |
| LogP | -0.3066000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.058243148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.61 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.449799999999996 | RDKit |
