4-Pyridinecarboxylic acid; Nitrile
AlkaPlorer ID: AK091691
Synonym: 4-Pyridinecarbonitrile, 4-Cyanopyridine, Isonicotinonitrile
IUPAC Name: pyridine-4-carbonitrile
Structure
SMILES: N#CC1=CC=NC=C1
InChI: InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H
InChIKey: GPHQHTOMRSGBNZ-UHFFFAOYSA-N
Reference
PubChem CID: 7506
CAS: 100-48-1
SuperNatural Ⅲ: SN0111783
NPASS: NPC235843
COCONUT: CNP0375790
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Syzygium aromaticum | Syzygium | Myrtaceae | Myrtales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 104.11199999999998
TPSA？: 36.68
MolLogP？: 0.95328
Number of H-Donors: 0
Number of H-Acceptors: 2
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Acinetobacter baumannii | Acinetobacter baumannii | Inhibition | 7.54 | % | 10.6019/CHEMBL4513160 |
| Frankliniella occidentalis | Frankliniella occidentalis | Activity | 39.0 | % | 10.1021/jf800863t |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Inhibition | 16.06 | % | 10.6019/CHEMBL4513160 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Inhibition | 18.89 | % | 10.6019/CHEMBL4513160 |
| Thrips obscuratus | Thrips obscuratus | Ratio | 0.0 | None | 10.1021/jf070389a |
| Thrips obscuratus | Thrips obscuratus | Ratio | 19.9 | None | 10.1021/jf070389a |
| Thrips tabaci | Thrips tabaci | Ratio | 2.4 | None | 10.1021/jf070389a |
| None | No relevant target | K | 0.8837 | None | 10.1039/C8MD00327K |
| None | No relevant target | LogP | -0.59 | None | 10.1021/jm701549s |
| None | No relevant target | LogP | 0.46 | None | 10.1021/jm701549s |
| None | No relevant target | T1/2 | 0.8 | hr | 10.1039/C8MD00327K |
| None | No relevant target | T1/2 | 1.0 | hr | 10.1039/C8MD00327K |
| None | Unchecked | Percent Effect | 0.0775 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Percent Effect | 1.974 | % | 10.6019/CHEMBL3988442 |
| None | Unchecked | Percent Effect | 12.05 | % | 10.6019/CHEMBL3988442 |