Heptanenitrile
PubChem CID: 12372
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| Compound Synonyms | HEPTANENITRILE, 629-08-3, Heptanonitrile, Hexyl cyanide, Enanthonitrile, 1-Cyanohexane, 1-Heptanonitrile, Heptane-1-nitrile, n-Heptanenitrile, Heptyl nitrile, n-Hexyl cyanide, 1-Heptanitrile, 1-heptanenitrile, UNII-UA4Z3QT98A, NSC 2172, EINECS 211-071-4, UA4Z3QT98A, DTXSID0021599, AI3-28301, NSC-2172, DTXCID401599, SDAXRHHPNYTELL-UHFFFAOYSA-, Heptane nitrile, Heptane1nitrile, 1Cyanohexane, MFCD00039503, SCHEMBL130441, CHEMBL1231869, NSC2172, Tox21_200526, AKOS009157585, NCGC00248675-01, NCGC00258080-01, BS-42428, CAS-629-08-3, DB-054326, H0883, NS00022578, EN300-99427, D90969, Q27290979, 211-071-4, CNX |
|---|---|
| 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 | CCCCCCC#N |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | Heptanenitrile 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. Heptanenitrile can be found in kohlrabi, which makes heptanenitrile a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 77.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptanenitrile |
| Prediction Hob | 1.0 |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 2.2 |
| Superclass | Organic nitrogen compounds |
| Subclass | Organic cyanides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13N |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDAXRHHPNYTELL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-Cyanohexane, 1-Heptanonitrile, CNX, Enanthonitrile, Heptane nitrile, Heptane-1-nitrile, Heptanenitrile, Heptanonitrile, Heptyl nitrile, Hexyl cyanide, N-heptanenitrile, N-hexyl cyanide, heptanonitrile, n-hexyl cyanide |
| Esol Class | Very soluble |
| Functional Groups | CC#N |
| Compound Name | Heptanenitrile |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 111.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 111.105 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 111.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.6576656000000003 |
| Inchi | InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3 |
| Smiles | CCCCCCC#N |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Nitriles |
| 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 Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493