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Molecule
1-(4-Chlorophenyl)-5-Oxo-3-Pyrrolidinecarboxylic Acid
CAS: 39629-87-3 · C11H10ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39629-87-3
- Molecular Formula
- C11H10ClNO3
- Molecular Mass
- 239.66 g/mol
Identifiers
CAS Registry Number
39629-87-3
SMILES
O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChI Key
QPYOMMCYFFZXIT-UHFFFAOYSA-N
InChI
InChI=1S/C11H10ClNO3/c12-8-1-3-9(4-2-8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)
Names and Synonyms
- 1-(4-Chlorophenyl)-5-Oxo-3-Pyrrolidinecarboxylic Acid Synonym
- 3-Pyrrolidinecarboxylic acid, 1-(4-chlorophenyl)-5-oxo- Synonym
- 3-Pyrrolidinecarboxylic acid, 1-(p-chlorophenyl)-5-oxo- Synonym
- 1-(4-Chlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.66 g/mol | CAS Common Chemistry |
| 239.65800000000002 g/mol | RDKit | |
| 239.658 g/mol | RDKit | |
| 239.655 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1CC(=O)N(C2=CC=C(Cl)C=C2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10ClNO3/c12-8-1-3-9(4-2-8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=QPYOMMCYFFZXIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | 1.7775 | RDKit |
| 1.71 | chempirical lib | |
| Molar Refractivity | 59.547800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 239.03492086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 239.66 g/mol. Edit any field — others recompute live.
