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1H-Pyrrole-2,4-Dicarboxylic Acid, 3,5-Dimethyl-, 2,4-Diethyl Ester
CAS: 2436-79-5 | C12H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2436-79-5
Molecular Formula:
C12H17NO4
Molecular Mass:
239.27 g/mol
Names and Synonyms:
1H-Pyrrole-2,4-Dicarboxylic Acid, 3,5-Dimethyl-, 2,4-Diethyl Ester
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2,4-diethyl ester
Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester
2,4-Dimethyl-3,5-dicarbethoxypyrrole
Diethyl 3,5-dimethylpyrrole-2,4-dicarboxylate
Knorr's pyrrole
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
NSC 2046
NSC 5685
3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester
2,4-Diethoxycarbonyl-3,5-dimethylpyrrole
3,5-Bis(ethoxycarbonyl)-2,4-dimethyl-1(H)-pyrrole
2,4-Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Identifiers:
SMILES:
CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChI:
InChI=1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3
Key Properties
Boiling Point
140-142 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
126-130 °C
CAS Common Chemistry
Density
1.05 g/cm³
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 | 239.27 g/mol | CAS Common Chemistry |
| 239.27099999999996 g/mol | RDKit | |
| 239.115758024 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.051 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 140-142 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1NC(=C(C(=O)OCC)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSBSXJAYEPDGSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-130 °C | CAS Common Chemistry |
| Name | 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2,4-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.39 Ų | RDKit |
| LogP | 1.98494 | RDKit |
| Molar Refractivity | 62.17970000000003 | RDKit |
