Hexanenitrile
PubChem CID: 12352
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| Compound Synonyms | HEXANENITRILE, 628-73-9, Capronitrile, Hexanonitrile, n-Capronitrile, Pentyl cyanide, 1-Cyanopentane, Tricapronile, n-Amyl cyanide, n-hexanenitrile, Hexane nitrile, n-Pentyl cyanide, NSC 1076, S1XKP5498P, NSC-1076, Hexanenitrile--d3, EINECS 211-052-0, BRN 1633601, UNII-S1XKP5498P, AI3-28396, Amyl Cyanide, n-Caproic nitrile, EINECS 268-081-7, MFCD00001979, Hexanenitrile, 98%, WLN: NC5, 4-02-00-00930 (Beilstein Handbook Reference), DTXSID0060858, NSC1076, CHEBI:229321, AKOS000158157, H0102, NS00035201, D90798, Q27288465, InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H |
|---|---|
| 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 | CCCCCC#N |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | Hexanenitrile is a member of the class of compounds known as nitriles. Nitriles are compounds having the structure RC#N, thus C-substituted derivatives of hydrocyanic acid, HC#N. Hexanenitrile can be found in kohlrabi, which makes hexanenitrile a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 67.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexanenitrile |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11N |
| Prediction Swissadme | 0.0 |
| Inchi Key | AILKHAQXUAOOFU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 3.0 |
| State | liquid |
| Synonyms | (C6-C12)Alkylnitrile, 1-Cyanopentane, Capronitrile, Hexanenitrile, 9CI, Hexanonitrile, N-amyl cyanide, N-caproic nitrile, N-capronitrile, N-pentyl cyanide, Nitriles, C6-12, Pentyl cyanide, Tricapronile, hexanenitrile |
| Esol Class | Very soluble |
| Functional Groups | CC#N |
| Compound Name | Hexanenitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 97.0891 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 97.0891 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 97.16 |
| 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 |
| Esol | -1.2901982 |
| Inchi | InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3 |
| Smiles | CCCCCC#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 Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699155