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Molecule
Pyrrole
CAS: 109-97-7 · C4H5N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-97-7
- Molecular Formula
- C4H5N
- Molecular Mass
- 67.09 g/mol
Identifiers
CAS Registry Number
109-97-7
SMILES
c1cc[nH]c1
InChI Key
KAESVJOAVNADME-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 67.09 g/mol | CAS Common Chemistry |
| 67.091 g/mol | RDKit | |
| 68.099 g/mol | chempirical lib | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9698 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrrole | CAS Common Chemistry |
| Boiling Point | 129.7 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=KAESVJOAVNADME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -23.4 °C | CAS Common Chemistry |
| Name | 1H-Pyrrole | CAS Common Chemistry |
| Pyrrole | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 1.0147 | RDKit |
| Molar Refractivity | 20.792699999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 67.04219916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
|---|
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 = 67.09 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N.
