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Molecule
1H-Pyrrole-2,4-Dicarboxylic Acid, 3,5-Dimethyl-, 2,4-Diethyl Ester
CAS: 2436-79-5 · C12H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2436-79-5
- Molecular Formula
- C12H17NO4
- Molecular Mass
- 239.27 g/mol
Identifiers
CAS Registry Number
2436-79-5
SMILES
CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChI Key
XSBSXJAYEPDGSF-UHFFFAOYSA-N
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
Names and Synonyms
- 1H-Pyrrole-2,4-Dicarboxylic Acid, 3,5-Dimethyl-, 2,4-Diethyl Ester Synonym
- 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2,4-diethyl ester Synonym
- Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester Synonym
- 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester Synonym
- 2,4-Dimethyl-3,5-dicarbethoxypyrrole Synonym
- Diethyl 3,5-dimethylpyrrole-2,4-dicarboxylate Synonym
- Knorr's pyrrole Synonym
- Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate Synonym
- NSC 2046 Synonym
- NSC 5685 Synonym
- 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester Synonym
- 2,4-Diethoxycarbonyl-3,5-dimethylpyrrole Synonym
- 3,5-Bis(ethoxycarbonyl)-2,4-dimethyl-1(H)-pyrrole Synonym
- 2,4-Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Synonym
- Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.27 g/mol | CAS Common Chemistry |
| 239.27099999999996 g/mol | RDKit | |
| 239.271 g/mol | RDKit | |
| 240.279 g/mol | chempirical lib | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.051 g/cm3 @ 25 °C | 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 |
| 64.6 Ų | chempirical lib | |
| LogP | 1.98494 | RDKit |
| 1.9849 | RDKit | |
| 2.03 | chempirical lib | |
| Molar Refractivity | 62.17970000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 239.115758024 g/mol | RDKit |
| Boiling Point | 140-142 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
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| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 239.27 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
