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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
Names and Synonyms:
1-(4-Chlorophenyl)-5-Oxo-3-Pyrrolidinecarboxylic Acid
3-Pyrrolidinecarboxylic acid, 1-(4-chlorophenyl)-5-oxo-
3-Pyrrolidinecarboxylic acid, 1-(p-chlorophenyl)-5-oxo-
1-(4-Chlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid
Identifiers:
SMILES:
O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1
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)
Key Properties
Melting Point
150-151 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.66 g/mol | CAS Common Chemistry |
| 239.65800000000002 g/mol | RDKit | |
| 239.03492086 g/mol | RDKit | |
| 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 |
| LogP | 1.7775 | RDKit |
| Molar Refractivity | 59.547800000000024 | RDKit |
