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Molecule
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
Identifiers
CAS Registry Number
2199-51-1
SMILES
CCOC(=O)c1c(C)c[nH]c1C
InChI Key
QWSFDUPEOPMXCV-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3
Names and Synonyms
- Ethyl 2,4-Dimethyl-1H-Pyrrole-3-Carboxylate Systematic Name
- 1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester Synonym
- Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester Synonym
- Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate Synonym
- 2,4-Dimethyl-3-carbethoxypyrrole Synonym
- Ethyl 2,4-dimethylpyrrole-3-carboxylate Synonym
- 2,4-Dimethyl-3-(ethoxycarbonyl)pyrrole Synonym
- 3-(Ethoxycarbonyl)-2,4-dimethylpyrrole Synonym
- 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester Synonym
- NSC 13425 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.20799999999997 g/mol | RDKit | |
| 167.208 g/mol | RDKit | |
| 168.216 g/mol | chempirical lib | |
| 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 |
| 38.3 Ų | chempirical lib | |
| LogP | 1.80824 | RDKit |
| 1.8082 | RDKit | |
| 1.74 | chempirical lib | |
| Molar Refractivity | 46.22320000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 167.094628656 g/mol | RDKit |
| Boiling Point | 159-160 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 167.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO2.
