4-Methylpentanenitrile
PubChem CID: 10956
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| Compound Synonyms | Isocapronitrile, 4-Methylpentanenitrile, 542-54-1, Isoamyl cyanide, Pentanenitrile, 4-methyl-, 4-Methylvaleronitrile, Valeronitrile, 4-methyl-, Isopentyl cyanide, Isoamylkyanid, UNII-J6BD44GTPJ, J6BD44GTPJ, NSC 6109, EINECS 208-817-6, BRN 1698246, 3-Methylbutyl cyanide, 4-Methylpentanonitrile, NSC-6109, ISOAMYL CYANIDE [MI], DTXSID2060256, 4-02-00-00946 (Beilstein Handbook Reference), Isoamylkyanid [Czech], isocapronitril, 4Methylvaleronitrile, 4Methylpentanenitrile, MFCD00001967, Valeronitrile, 4methyl, 4-methyl-pentanenitrile, Pentanenitrile, 4methyl, WLN: NC2Y1&1, DTXCID6041630, NSC6109, CHEBI:229300, AKOS000148339, DB-013365, M0458, NS00033016, EN300-43445, F17038, Q24819169 |
|---|---|
| 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 | Aminoacids |
| Deep Smiles | N#CCCCC)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 75.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpentanenitrile |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11N |
| Inchi Key | DUJMVKJJUANUMQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-methylpentanitrile |
| Esol Class | Very soluble |
| Functional Groups | CC#N |
| Compound Name | 4-Methylpentanenitrile |
| Exact Mass | 97.0891 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 97.0891 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 97.16 |
| 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 |
| Inchi | InChI=1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3 |
| Smiles | CC(C)CCC#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699748