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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 Weight:
153.181 g/mol
Names and Synonyms:
Ethyl 4-Methyl-1H-Pyrrole-2-Carboxylate
4-Methyl-1H-pyrrole-2-carboxylic acid ethyl ester
Ethyl 4-methyl-2-pyrrolecarboxylate
4-Methyl-2-pyrrolecarboxylic acid ethyl ester
Ethyl 4-methyl-1H-pyrrole-2-carboxylate
Pyrrole-2-carboxylic acid, 4-methyl-, ethyl ester
1H-Pyrrole-2-carboxylic acid, 4-methyl-, 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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCC)C1=CC(=CN1)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-6(2)5-9-7/h4-5,9H,3H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=RWFKYBVNHRKZSN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 37-38 °C @ Solvent: Ethanol, Water | Legacy Database | |
| cas-name | Ethyl 4-methyl-1H-pyrrole-2-carboxylate | Legacy Database | |
| LogP | 1.49982 | RDKit | |
| Molecular | Molecular Weight | 153.181 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.078978592 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 42.09 Ų | RDKit |
| Molar | Molar Refractivity | 41.48620000000001 | RDKit |
