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Molecule
Tolmetin
CAS: 26171-23-3 · C15H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26171-23-3
- Molecular Formula
- C15H15NO3
- Molecular Mass
- 257.29 g/mol
Identifiers
CAS Registry Number
26171-23-3
SMILES
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChI Key
UPSPUYADGBWSHF-UHFFFAOYSA-N
InChI
InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
Names and Synonyms
- Tolmetin Synonym
- 1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)- Synonym
- Pyrrole-2-acetic acid, 1-methyl-5-p-toluoyl- Synonym
- 1-Methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid Synonym
- Tolmetin Synonym
- 1-Methyl-5-p-toluoylpyrrole-2-acetic acid Synonym
- McN 2559 Synonym
- 5-[(p-Tolyl)carbonyl]-1-methylpyrrole-2-acetic acid Synonym
- Tolmetine Synonym
- 2-[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.29 g/mol | CAS Common Chemistry |
| 257.289 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(C(=O)C2=CC=C(C=C2)C)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UPSPUYADGBWSHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-157 °C (decomp) | CAS Common Chemistry |
| Name | Tolmetin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.300000000000004 Ų | RDKit |
| 59.3 Ų | RDKit | |
| 57.38 Ų | chempirical lib | |
| LogP | 2.1916200000000003 | RDKit |
| 2.1916 | RDKit | |
| 1.99 | chempirical lib | |
| Molar Refractivity | 71.36430000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 257.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 257.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H15NO3.
