Pyrrole | SBID = 979 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 15.8 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.7 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 58.2 | ||
| Sum Formula: | C4H5N | ||
| M / g/mol: | 67.09 | ||
| Complexity: | 22.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: aromatic, typical guest
- Name: Pyrrole
- Preferred Abbreviation: Pyrrole
- IUPAC Name: 1H-pyrrole
- CAS: 109-97-7
- CID: 8027
- InChiKey: KAESVJOAVNADME-UHFFFAOYSA-N
- InChi: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
- CanoSmiles: C1=CNC=C1
- IsoSmiles: C1=CNC=C1
