Butyronitrile
PubChem CID: 8008
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| Compound Synonyms | Butyronitrile, BUTANENITRILE, N-Butyronitrile, 109-74-0, Propyl cyanide, 1-Cyanopropane, n-Propyl cyanide, Butyric acid nitrile, Butyrylonitrile, n-Butanenitrile, Propylkyanid, n-Butanitrile, HSDB 5013, NSC 8412, EINECS 203-700-6, UNII-O3V36V0W0M, UN2411, BRN 1361452, AI3-08778, NSC-8412, n-C3H7CN, BUTYRONITRILE [MI], BUTANENITRILE [HSDB], O3V36V0W0M, DTXSID1026823, CHEBI:51937, EC 203-700-6, 4-02-00-00806 (Beilstein Handbook Reference), UN 2411, Butane nitrile, Butyronitrile, >=99%, Propylkyanid [Czech], butyronitile, butyronitril, cyanopropane, nButanenitrile, nButyronitrile, nPropyl cyanide, 1Cyanopropane, n-Butyl nitrile, n-PrCN, MFCD00001968, Butyronitrile, 98%, GAMMA-BUTYRONITRILE, WLN: NC3, 1-Cyanopropane, butyronitrile, DTXCID006823, NSC8412, Butyronitrile, analytical standard, STL168041, AKOS000200378, Butyronitrile, purum, >=99.0% (GC), B0768, NS00001927, Butyronitrile [UN2411] [Flammable liquid], EN300-27284, A802081, Q420835, F0001-0203, Z238878246 |
|---|---|
| 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 | CCCC#N |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 47.9 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butanenitrile |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 0.5 |
| Superclass | Organic nitrogen compounds |
| Subclass | Organic cyanides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H7N |
| Inchi Key | KVNRLNFWIYMESJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-Cyanopropane, Butyric acid nitrile, N-Butanitrile, N-Butyronitrile, N-Propyl cyanide, Propyl cyanide, Butyrate nitrile, butanenitrile |
| Esol Class | Very soluble |
| Functional Groups | CC#N |
| Compound Name | Butyronitrile |
| Kingdom | Organic compounds |
| Exact Mass | 69.0578 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 69.0578 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 69.11 |
| 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 |
| Inchi | InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 |
| Smiles | CCCC#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 Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0