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Molecule
Carprofen
CAS: 53716-49-7 · C15H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53716-49-7
- Molecular Formula
- C15H12ClNO2
- Molecular Mass
- 273.72 g/mol
Identifiers
CAS Registry Number
53716-49-7
SMILES
CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChI Key
PUXBGTOOZJQSKH-UHFFFAOYSA-N
InChI
InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)
Names and Synonyms
- Carprofen Synonym
- 9H-Carbazole-2-acetic acid, 6-chloro-α-methyl- Synonym
- Carprodyl Synonym
- 2-(6-Chloro-9H-carbazol-2-yl)propanoic acid Synonym
- Vetprofen Synonym
- 9H-Carbazole-2-acetic acid, 6-chloro-α-methyl-, (±)- Synonym
- 6-Chloro-α-methyl-9H-carbazole-2-acetic acid Synonym
- C 5720 Synonym
- (dl)-6-Chloro-α-methylcarbazole-2-acetic acid Synonym
- Carprofen Synonym
- Ro 20-5720 Synonym
- 2-(6-Chlorocarbazol-2-yl)propionic acid Synonym
- Ro 20-5720/000 Synonym
- Imadyl Synonym
- Rimadyl Synonym
- NSC 297935 Synonym
- 6-Chloro-α-methylcarbazole-2-acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.72 g/mol | CAS Common Chemistry |
| 273.719 g/mol | RDKit | |
| 274.724 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(C=1C=CC2=C(C1)NC3=CC=C(Cl)C=C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=PUXBGTOOZJQSKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197.5 °C | CAS Common Chemistry |
| Name | Carprofen | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| 53.09 Ų | RDKit | |
| 49.3 Ų | chempirical lib | |
| LogP | 4.162600000000002 | RDKit |
| 4.1626 | RDKit | |
| Molar Refractivity | 76.86550000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| Exact Mass | 273.05565630399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 273.72 g/mol. Edit any field — others recompute live.
