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Pyrrole
CAS: 109-97-7 | C4H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-97-7
Molecular Formula:
C4H5N
Molecular Weight:
67.091 g/mol
Names and Synonyms:
Pyrrole
Synonym
1H-Pyrrole
Synonym
Pyrrole
Synonym
1-Aza-2,4-cyclopentadiene
Synonym
Azole
Synonym
Divinylenimine
Synonym
Imidole
Synonym
Monopyrrole
Synonym
NSC 62777
Synonym
Identifiers:
SMILES:
c1cc[nH]c1
InChI:
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 67.091 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 67.04219916 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 15.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0147 | RDKit |
| molecular_mass | 67.09 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyrrole None | Legacy Database |
| cas-density | 0.9698 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-boiling-point | 129.7 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CNC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=KAESVJOAVNADME-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -23.4 °C None | Legacy Database |
| cas-name | 1H-Pyrrole None | Legacy Database |
| wikipedia-name | Pyrrole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.792699999999996 | RDKit |