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Ethyl 4-Methyl-1H-Pyrrole-2-Carboxylate
CAS: 40611-85-6 | C8H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40611-85-6
Molecular Formula:
C8H11NO2
Molecular Mass:
153.18 g/mol
Names and Synonyms:
Ethyl 4-Methyl-1H-Pyrrole-2-Carboxylate
1H-Pyrrole-2-carboxylic acid, 4-methyl-, ethyl ester
Pyrrole-2-carboxylic acid, 4-methyl-, ethyl ester
Ethyl 4-methyl-1H-pyrrole-2-carboxylate
4-Methyl-2-pyrrolecarboxylic acid ethyl ester
Ethyl 4-methyl-2-pyrrolecarboxylate
4-Methyl-1H-pyrrole-2-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cc(C)c[nH]1
InChI:
InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-6(2)5-9-7/h4-5,9H,3H2,1-2H3
Key Properties
Melting Point
37-38 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 153.18 g/mol | CAS Common Chemistry |
| 153.181 g/mol | RDKit | |
| 153.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC(=CN1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-6(2)5-9-7/h4-5,9H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWFKYBVNHRKZSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-38 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | Ethyl 4-methyl-1H-pyrrole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.49982 | RDKit |
| Molar Refractivity | 41.48620000000001 | RDKit |
