4-Pentenenitrile
PubChem CID: 11604
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| Compound Synonyms | 4-PENTENENITRILE, pent-4-enenitrile, 592-51-8, Allylacetonitrile, 4-Cyano-1-butene, 4-Pentenonitrile, 3-Butenyl cyanide, 1-Cyano-3-butene, Allylmethyl cyanide, 4-Pentenoic acid, nitrile, HSDB 5709, EINECS 209-762-0, MFCD00151259, DTXSID0027228, 89HYM37372, DTXCID907228, 4-PENTENENITRILE [HSDB], 4Pentenonitrile, 4 pentenenitrile, 4Cyano1butene, 3Butenyl cyanide, UNII-89HYM37372, 4-cyano-butene, 4Pentenoic acid, nitrile, 4-Pentenenitrile, 97%, CHEMBL1595985, CFEYBLWMNFZOPB-UHFFFAOYSA-, Tox21_201124, BBL100738, GEO-02090, STL554532, AKOS005255308, NCGC00091813-01, NCGC00091813-02, NCGC00258676-01, CAS-592-51-8, SY050622, NS00034116, P1207, C16042, EN300-222146, Q27270043, Z1219746591, InChI=1/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2 |
|---|---|
| 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 | C=CCCC#N |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 75.2 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pent-4-enenitrile |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 1.0 |
| Superclass | Organic nitrogen compounds |
| Subclass | Organic cyanides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H7N |
| Inchi Key | CFEYBLWMNFZOPB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4 Pentenenitrile, trans-3-Pentenenitrile, 1-Cyano-3-butene, 4-penten-nitrile, 4-pentene nitrile, 4-pentenonitrile, but-3-enyl cyanide |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC#N |
| Compound Name | 4-Pentenenitrile |
| Kingdom | Organic compounds |
| Exact Mass | 81.0578 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 81.0578 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 81.12 |
| 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/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2 |
| Smiles | C=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 Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1530 - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700377 - 3. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245