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Molecule
Ethyl 4-Formyl-1H-Pyrrole-2-Carboxylate
CAS: 7126-57-0 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7126-57-0
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
7126-57-0
SMILES
CCOC(=O)c1cc(C=O)c[nH]1
InChI Key
WVSAWXIWWNJTAV-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-2-12-8(11)7-3-6(5-10)4-9-7/h3-5,9H,2H2,1H3
Names and Synonyms
- Ethyl 4-Formyl-1H-Pyrrole-2-Carboxylate Synonym
- 1H-Pyrrole-2-carboxylic acid, 4-formyl-, ethyl ester Synonym
- Pyrrole-2-carboxylic acid, 4-formyl-, ethyl ester Synonym
- Ethyl 4-formyl-1H-pyrrole-2-carboxylate Synonym
- 2-Ethoxycarbonyl-4-formylpyrrole Synonym
- NSC 272668 Synonym
- 4-Formylpyrrole-2-carboxylic acid ethyl ester Synonym
- Ethyl 4-formyl-2-pyrrolecarboxylate Synonym
- 4-Formyl-1H-pyrrole-2-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CNC(=C1)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-2-12-8(11)7-3-6(5-10)4-9-7/h3-5,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVSAWXIWWNJTAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Ethyl 4-formyl-1H-pyrrole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | |
| 55.4 Ų | chempirical lib | |
| LogP | 1.0039 | RDKit |
| Molar Refractivity | 42.13670000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 167.058243148 g/mol | RDKit |
| Boiling Point | 126-127 °C @ 0.05 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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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.
External Resources
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MW = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
