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Ethyl 2,4-Dimethyl-1H-Pyrrole-3-Carboxylate
CAS: 2199-51-1 | C9H13NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2199-51-1
Molecular Formula:
C9H13NO2
Molecular Mass:
167.21 g/mol
Names and Synonyms:
Ethyl 2,4-Dimethyl-1H-Pyrrole-3-Carboxylate
1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester
Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester
Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
2,4-Dimethyl-3-carbethoxypyrrole
Ethyl 2,4-dimethylpyrrole-3-carboxylate
2,4-Dimethyl-3-(ethoxycarbonyl)pyrrole
3-(Ethoxycarbonyl)-2,4-dimethylpyrrole
2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
NSC 13425
Identifiers:
SMILES:
CCOC(=O)c1c(C)c[nH]c1C
InChI:
InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3
Key Properties
Boiling Point
159-160 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
157-158 °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 | 167.21 g/mol | CAS Common Chemistry |
| 167.20799999999997 g/mol | RDKit | |
| 167.094628656 g/mol | RDKit | |
| Boiling Point | 159-160 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C(=CNC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QWSFDUPEOPMXCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-158 °C | CAS Common Chemistry |
| Name | Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| LogP | 1.80824 | RDKit |
| Molar Refractivity | 46.22320000000002 | RDKit |
