2,4-Pentadienenitrile
PubChem CID: 74170
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| Compound Synonyms | 2,4-Pentadienenitrile, 1615-70-9, DTXSID8075099, Penta2,4dienenitrile, 1-cyanobuta-1,3-diene, DTXCID2035196, NS00045868 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C=CC=CC#N |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 102.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | penta-2,4-dienenitrile |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H5N |
| Inchi Key | STSRVFAXSLNLLI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,4-pentadiene nitrile |
| Esol Class | Very soluble |
| Functional Groups | C=CC=CC#N |
| Compound Name | 2,4-Pentadienenitrile |
| Exact Mass | 79.0422 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 79.0422 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 79.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H5N/c1-2-3-4-5-6/h2-4H,1H2 |
| Smiles | C=CC=CC#N |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700377