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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 Weight:
95.10099999999998 g/mol
Names and Synonyms:
Pyrrole-3-Carboxaldehyde
Synonym
1H-Pyrrole-3-carboxaldehyde
Synonym
Pyrrole-3-carboxaldehyde
Synonym
3-Formylpyrrole
Synonym
1H-Pyrrole-3-carbaldehyde
Synonym
Identifiers:
SMILES:
O=Cc1cc[nH]c1
InChI:
InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 95.10 g/mol | Legacy Database |
| cas-canonical-smile | O=CC=1C=CNC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H None | Legacy Database |
| cas-inchi-key | InChIKey=CHNYVNOFAWYUEG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 64 °C None | Legacy Database |
| cas-name | Pyrrole-3-carboxaldehyde None | Legacy Database |
| LogP | 0.8271999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 95.10099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.86 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.180199999999996 | RDKit |