Allyl cyanide
PubChem CID: 8009
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| Compound Synonyms | 3-BUTENENITRILE, Allyl cyanide, but-3-enenitrile, 109-75-1, 3-Butenylnitrile, Vinylacetonitrile, 3-Butenonitrile, Allylnitrile, 3-Cyanopropene, 3-Cyano-1-propene, 1-Butene-4-nitrile, Propene-3-nitrile, Allylkyanid, Acetonitrile, vinyl-, beta-Butenonitrile, 2-Butenol-1, .beta.-Butenonitrile, allylcyanide, Allylkyanid [Czech], NSC 2583, 1-Propene-3-nitrile, TL 350, EINECS 203-701-1, AI3-18438, Allyl cyanide, 98%, 527U1WJJ18, NSC-2583, CH2=CHCH2CN, MFCD00001962, ALLYL CYANIDE [MI], DTXSID6021905, CHEBI:183063, EC 203-701-1, 1-Butene-3-nitrile, 3Butenylnitrile, Propene3nitrile, 3Butenenitrile, 3Butenonitrile, 3Cyanopropene, UNII-527U1WJJ18, betaButenonitrile, 1Butene4nitrile, 3Cyano1propene, Vinyl-Acetonitrile, beta -butenonitrile, 2-Propenyl cyanide, Acetonitrile, vinyl, 3-Butenenitrile, 9CI, WLN: NC2U1, DTXCID901905, NSC2583, STL301993, AKOS000166696, FB54819, DB-000183, A0227, NS00008240, EN300-56336, H10716, Q1321290, 203-701-1 |
|---|---|
| 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=CCC#N |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | Constituent of mustard oil. 3-Butenenitrile is found in brassicas. |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 65.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | but-3-enenitrile |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 0.4 |
| Superclass | Organic nitrogen compounds |
| Subclass | Organic cyanides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H5N |
| Inchi Key | SJNALLRHIVGIBI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Synonyms | &beta, -butenonitrile, 1-Butene-4-nitrile, 2-Butenol-1, 3-Butenenitrile, 9CI, 3-Butenonitrile, 3-Butenylnitrile, 3-Cyano-1-propene, 3-Cyanopropene, Acetonitrile, vinyl-, Allyl cyanide, Allylkyanid, Allylnitrile, beta -Butenonitrile, Beta-butenonitrile, but-3-enenitrile, CH2=CHCH2CN, Propene-3-nitrile, Vinyl-acetonitrile, Vinylacetonitrile, 3-Butenenitrile, 9ci, 3-cyano-1-Propene, beta-Butenonitrile, But-3-enenitrile, CH2=chch2cn, 3-Butenenitrile, allyl cyanide, allyl-cyanide |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC#N |
| Compound Name | Allyl cyanide |
| Kingdom | Organic compounds |
| Exact Mass | 67.0422 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 67.0422 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 67.09 |
| 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/C4H5N/c1-2-3-4-5/h2H,1,3H2 |
| Smiles | C=CCC#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 Nigra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Reference:ISBN:9770972795006