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Molecule
1H-Pyrrole-2-Carboxylic Acid, 5-Methyl-, Ethyl Ester
CAS: 3284-51-3 · C8H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3284-51-3
- Molecular Formula
- C8H11NO2
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
3284-51-3
SMILES
CCOC(=O)c1ccc(C)[nH]1
InChI Key
RIUNZXNCMZMRMP-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H3
Names and Synonyms
- 1H-Pyrrole-2-Carboxylic Acid, 5-Methyl-, Ethyl Ester Systematic Name
- 1H-Pyrrole-2-carboxylic acid, 5-methyl-, ethyl ester Synonym
- Pyrrole-2-carboxylic acid, 5-methyl-, ethyl ester Synonym
- Ethyl 5-methylpyrrole-2-carboxylate Synonym
- NSC 81362 Synonym
- 5-Methyl-1H-pyrrole-2-carboxylic acid ethyl ester Synonym
- Ethyl 5-methyl-1H-pyrrole-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.18099999999998 g/mol | RDKit | |
| 153.181 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RIUNZXNCMZMRMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | 1H-Pyrrole-2-carboxylic acid, 5-methyl-, ethyl ester | 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 |
| 38.33 Ų | chempirical lib | |
| LogP | 1.49982 | RDKit |
| 1.4998 | RDKit | |
| Molar Refractivity | 41.48620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 153.078978592 g/mol | RDKit |
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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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.
External Resources
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MW = 153.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO2.
