Back to Search
Molecule
1H-Pyrrole-2-Carboxylic Acid, 4-Acetyl-3,5-Dimethyl-, Ethyl Ester
CAS: 2386-26-7 · C11H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2386-26-7
- Molecular Formula
- C11H15NO3
- Molecular Mass
- 209.24 g/mol
Identifiers
CAS Registry Number
2386-26-7
SMILES
CCOC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChI Key
ALRDOFWBPAZOCW-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO3/c1-5-15-11(14)10-6(2)9(8(4)13)7(3)12-10/h12H,5H2,1-4H3
Names and Synonyms
- 1H-Pyrrole-2-Carboxylic Acid, 4-Acetyl-3,5-Dimethyl-, Ethyl Ester Systematic Name
- 1H-Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-, ethyl ester Synonym
- Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-, ethyl ester Synonym
- Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate Synonym
- NSC 10765 Synonym
- Ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate Synonym
- 3-Acetyl-2,4-dimethyl-5-carbethoxypyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.24 g/mol | CAS Common Chemistry |
| 209.24499999999998 g/mol | RDKit | |
| 209.245 g/mol | RDKit | |
| 210.253 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1NC(=C(C(=O)C)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO3/c1-5-15-11(14)10-6(2)9(8(4)13)7(3)12-10/h12H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALRDOFWBPAZOCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 1H-Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.160000000000004 Ų | RDKit |
| 59.16 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.01084 | RDKit |
| 2.0108 | RDKit | |
| 1.93 | chempirical lib | |
| Molar Refractivity | 56.22770000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| Exact Mass | 209.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 209.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO3.
