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Molecule
1-Methyl-4-Carboxy-2-Pyrrolidone
CAS: 42346-68-9 · C6H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42346-68-9
- Molecular Formula
- C6H9NO3
- Molecular Mass
- 143.14 g/mol
Identifiers
CAS Registry Number
42346-68-9
SMILES
CN1CC(C(=O)O)CC1=O
InChI Key
YHDZDIPQCVCIJS-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO3/c1-7-3-4(6(9)10)2-5(7)8/h4H,2-3H2,1H3,(H,9,10)
Names and Synonyms
- 1-Methyl-4-Carboxy-2-Pyrrolidone Synonym
- 3-Pyrrolidinecarboxylic acid, 1-methyl-5-oxo- Synonym
- 1-Methyl-5-oxo-3-pyrrolidinecarboxylic acid Synonym
- N-Methyl-2-pyrrolidone-4-carboxylic acid Synonym
- 1-Methyl-4-carboxy-2-pyrrolidone Synonym
- 1-Methyl-2-oxo-4-pyrrolidinecarboxylic 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)C1CC(=O)N(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO3/c1-7-3-4(6(9)10)2-5(7)8/h4H,2-3H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YHDZDIPQCVCIJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152 °C | CAS Common Chemistry |
| Name | 1-Methyl-4-carboxy-2-pyrrolidone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61000000000001 Ų | RDKit |
| 57.61 Ų | RDKit | |
| 57.38 Ų | chempirical lib | |
| LogP | -0.4507000000000001 | RDKit |
| -0.4507 | RDKit | |
| Molar Refractivity | 33.379799999999996 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
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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.
