Valeronitrile
PubChem CID: 8061
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| Compound Synonyms | VALERONITRILE, Pentanenitrile, 110-59-8, Butyl cyanide, 1-Cyanobutane, 1-Butyl cyanide, n-Valeronitrile, n-BUTYL CYANIDE, Pentanonitrile, n-Pentanenitrile, EINECS 203-781-8, CCRIS 6114, BRN 1736706, AI3-30052, Butane, 1-cyano-, DTXSID3026275, X44H3R47D4, VALERONITRILE [MI], DTXCID106275, EC 203-781-8, 4-02-00-00875 (Beilstein Handbook Reference), VALPROIC ACID IMPURITY H [EP IMPURITY], 1-cyano-butane, UNII-X44H3R47D4, VALPROIC ACID IMPURITY H (EP IMPURITY), MFCD00001974, nValeronitrile, 1Cyanobutane, 1Butyl cyanide, Valeronitrile, 8CI, Pentanenitrile, 9CI, Valeronitrile, 99.5%, CH3(CH2)3CN, Pentanenitrile (Valeronitrile), PENTANOIC ACID, NITRILE, CHEMBL1503158, CHEBI:192304, Tox21_200282, AKOS000200376, NCGC00091673-01, NCGC00091673-02, NCGC00257836-01, CAS-110-59-8, DB-040932, NS00006512, V0008, EN300-27280, A802223, Q27293542, F0001-0220, Pentanenitrile, Valproic Acid Imp. H (EP), Valeronitrile, Valproic Acid Impurity H, 203-781-8 |
|---|---|
| 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 | CCCCC#N |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | Constituent of various Brassica subspecies Pentanenitrile is found in brassicas. |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 57.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentanenitrile |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 1.1 |
| Superclass | Organic nitrogen compounds |
| Subclass | Organic cyanides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9N |
| Inchi Key | RFFFKMOABOFIDF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 1-Butyl cyanide, 1-Cyano-butane, 1-Cyanobutane, Butane, 1-cyano-, Butyl cyanide, N-Butyl cyanide, N-Pentanenitrile, N-Valeronitrile, Pentanenitrile, 9CI, Pentanonitrile, Valeronitrile, 8CI, 1-cyano-Butane, Pentanenitrile, 9ci, Valeronitrile, 8ci, butyl cyanide |
| Esol Class | Very soluble |
| Functional Groups | CC#N |
| Compound Name | Valeronitrile |
| Kingdom | Organic compounds |
| Exact Mass | 83.0735 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 83.0735 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 83.13 |
| 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/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 |
| Smiles | CCCCC#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:Reference:ISBN:9788172362089