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Molecule
Pyrrole-2-Carboxaldehyde
CAS: 1003-29-8 · C5H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1003-29-8
- Molecular Formula
- C5H5NO
- Molecular Mass
- 95.10 g/mol
Identifiers
CAS Registry Number
1003-29-8
SMILES
O=Cc1ccc[nH]1
InChI Key
ZSKGQVFRTSEPJT-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
Names and Synonyms
- Pyrrole-2-Carboxaldehyde Common Name
- 1H-Pyrrole-2-carboxaldehyde Synonym
- Pyrrole-2-carboxaldehyde Synonym
- 2-Formylpyrrole Synonym
- Pyrrole-2-aldehyde Synonym
- 2-Pyrrolylcarboxaldehyde Synonym
- 2-Pyrrolecarbaldehyde Synonym
- 2-Pyrrolaldehyde Synonym
- NSC 112885 Synonym
- NSC 66394 Synonym
- Pyrrole-2-formaldehyde Synonym
- 2-Pyrrolecarboxaldehyde Synonym
- 1H-Pyrrole-2-carbaldehyde Synonym
- Pyrrol-2-carbaldehyde Synonym
- Pyrrole-2-carboxyaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.10 g/mol | CAS Common Chemistry |
| 95.10099999999998 g/mol | RDKit | |
| 95.101 g/mol | RDKit | |
| Boiling Point | 218 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H | CAS Common Chemistry |
| InChI Key | InChIKey=ZSKGQVFRTSEPJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46.5 °C | CAS Common Chemistry |
| Name | Pyrrole-2-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 0.8271999999999999 | RDKit |
| 0.8272 | RDKit | |
| Molar Refractivity | 26.180199999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 95.03711378 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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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 = 95.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO.
