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Molecule
Pyrrole-3-Carboxaldehyde
CAS: 7126-39-8 · C5H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7126-39-8
- Molecular Formula
- C5H5NO
- Molecular Mass
- 95.10 g/mol
Identifiers
CAS Registry Number
7126-39-8
SMILES
O=Cc1cc[nH]c1
InChI Key
CHNYVNOFAWYUEG-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H
Names and Synonyms
- Pyrrole-3-Carboxaldehyde Synonym
- 1H-Pyrrole-3-carboxaldehyde Synonym
- Pyrrole-3-carboxaldehyde Synonym
- 3-Formylpyrrole Synonym
- 1H-Pyrrole-3-carbaldehyde 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 | |
| 96.109 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1C=CNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H | CAS Common Chemistry |
| InChI Key | InChIKey=CHNYVNOFAWYUEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | Pyrrole-3-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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 95.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO.
