4-pyridinecarboxaldehyde | SBID = 1442 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 30.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.4 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 86.5 | ||
| Sum Formula: | C6H5NO | ||
| M / g/mol: | 107.11 | ||
| Complexity: | 76.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags:
- Name: 4-pyridinecarboxaldehyde
- Preferred Abbreviation: 4-Pyridinecarboxaldehyde
- IUPAC Name: pyridine-4-carbaldehyde
- CAS: 872-85-5
- CID: 13389
- InChiKey: BGUWFUQJCDRPTL-UHFFFAOYSA-N
- InChi: InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H
- CanoSmiles: C1=CN=CC=C1C=O
- IsoSmiles: C1=CN=CC=C1C=O
