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Molecule
1H-Pyrrole-3-Carboxylic Acid, 5-Formyl-2,4-Dimethyl-, Ethyl Ester
CAS: 2199-59-9 · C10H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2199-59-9
- Molecular Formula
- C10H13NO3
- Molecular Mass
- 195.22 g/mol
Identifiers
CAS Registry Number
2199-59-9
SMILES
CCOC(=O)c1c(C)[nH]c(C=O)c1C
InChI Key
GDISALBEIGGPER-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
Names and Synonyms
- 1H-Pyrrole-3-Carboxylic Acid, 5-Formyl-2,4-Dimethyl-, Ethyl Ester Systematic Name
- 1H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, ethyl ester Synonym
- Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, ethyl ester Synonym
- Ethyl 2-formyl-3,5-dimethylpyrrole-4-carboxylate Synonym
- Ethyl 5-formyl-2,4-dimethylpyrrole-3-carboxylate Synonym
- Ethyl 2,4-dimethyl-5-formylpyrrole-3-carboxylate Synonym
- 2,4-Dimethyl-3-ethoxycarbonyl-5-formylpyrrole Synonym
- 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester Synonym
- NSC 13426 Synonym
- 4-Ethoxycarbonyl-3,5-dimethylpyrrole-2-carboxaldehyde Synonym
- Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.218 g/mol | RDKit | |
| 196.226 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1NC(=C(C(=O)OCC)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDISALBEIGGPER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.62074 | RDKit |
| 1.6207 | RDKit | |
| 1.54 | chempirical lib | |
| Molar Refractivity | 51.610700000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 195.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 195.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO3.
