Octanenitrile
PubChem CID: 31286
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| Compound Synonyms | Octanenitrile, 124-12-9, Caprylonitrile, OCTANONITRILE, Heptyl cyanide, Caprylnitrile, Arneel 8, 1-Cyanoheptane, n-Heptyl cyanide, NSC 5513, EINECS 204-682-2, UNII-D6646V87PY, BRN 1744063, Normal-heptyl cyanide, DTXSID1047655, AI3-33240, D6646V87PY, NSC-5513, DTXCID9027655, EC 204-682-2, 4-02-00-00993 (Beilstein Handbook Reference), heptylcyanide, octane nitrile, 1Cyanoheptane, MFCD00001983, Heptyl cyanide, 97%, SCHEMBL441, CHEMBL3183772, NSC5513, AAA12412, Tox21_302546, AKOS009158784, NCGC00256895-01, CAS-124-12-9, NS00002805, O0221, Q2089283, 204-682-2 |
|---|---|
| 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 | Hydrocarbons |
| Deep Smiles | CCCCCCCC#N |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octanenitrile |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15N |
| Inchi Key | YSIMAPNUZAVQER-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | octanonitrile |
| Esol Class | Soluble |
| Functional Groups | CC#N |
| Compound Name | Octanenitrile |
| Exact Mass | 125.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 125.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 125.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3 |
| Smiles | CCCCCCCC#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 Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493