2-Methyl-5-hexenenitrile
PubChem CID: 543258
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| Compound Synonyms | 2-methylhex-5-enenitrile, 5-Hexenenitrile, 2-methyl-, 2-Methyl-5-hexenenitrile, 30316-00-8, starbld0030430, 2-Methyl-5-hexenenitrile #, SCHEMBL3112305, DTXSID70337532, WSLQODBTEPJISE-UHFFFAOYSA-N, EN300-1196168 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCC#N))CCC=C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylhex-5-enenitrile |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H11N |
| Inchi Key | WSLQODBTEPJISE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-methyl 5-hexenenitrile |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC#N |
| Compound Name | 2-Methyl-5-hexenenitrile |
| Exact Mass | 109.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 109.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 109.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H11N/c1-3-4-5-7(2)6-8/h3,7H,1,4-5H2,2H3 |
| Smiles | CC(CCC=C)C#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 Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1335