Isovaleronitrile
PubChem CID: 12244
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| Compound Synonyms | ISOVALERONITRILE, 3-Methylbutanenitrile, 625-28-5, Butanenitrile, 3-methyl-, Isoamylnitrile, Isobutyl cyanide, 3-Methylbutyronitrile, Isopentane nitrile, Butyronitrile, 3-methyl-, 3-Methylbutylnitrile, 2-Methylbutane secondary mononitrile, isobutylnitrile, NSC 148363, 1-Cyano-2-methylpropane, EINECS 210-884-1, UNII-N2G72X091L, BRN 1734239, 3-Methylbutanonitrile, DTXSID0021620, iso-C4H9CN, N2G72X091L, NSC-148363, DTXCID901620, CHEBI:180667, MFCD00001944, 3-methyl-butyronitrile, Isovaleronitrile, 98%, 3-Methylbutanenitrile #, WLN: NC1Y1&1, CHEMBL3186839, AAA62528, Tox21_200528, NSC148363, STL168032, AKOS000200377, NCGC00248677-01, NCGC00258082-01, CAS-625-28-5, I0292, NS00022546, EN300-19241, A833827, Q24763442, F0001-1677, Z104473272 |
|---|---|
| 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 | Oxygenated hydrocarbons |
| Deep Smiles | CCCC#N)))C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | 3-methylbutanonitrile, also known as iso(vl), 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. 3-methylbutanonitrile can be found in kohlrabi, which makes 3-methylbutanonitrile a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 65.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutanenitrile |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9N |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHDRKFYEGYYIIK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| Synonyms | isovaleronitrile |
| Esol Class | Very soluble |
| Functional Groups | CC#N |
| Compound Name | Isovaleronitrile |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -0.9635307999999998 |
| Inchi | InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3 |
| Smiles | CC(C)CC#N |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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 Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190