5-Methylhexanenitrile
PubChem CID: 29593
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| Compound Synonyms | 5-METHYLHEXANENITRILE, 19424-34-1, Hexanenitrile, 5-methyl-, 4-Methylpentyl cyanide, DTXSID00173046, Isohexylcyanid, SCHEMBL127102, DTXCID1095537, AKOS010643846 |
|---|---|
| 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#CCCCCC)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 85.8 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methylhexanenitrile |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13N |
| Inchi Key | CHWIKAJVZUSSML-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4-methylpentyl cyanide, 5-methyl hexanenitrile, 5-metyl hexanenitrile |
| Esol Class | Very soluble |
| Functional Groups | CC#N |
| Compound Name | 5-Methylhexanenitrile |
| Exact Mass | 111.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 111.105 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 111.18 |
| 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/C7H13N/c1-7(2)5-3-4-6-8/h7H,3-5H2,1-2H3 |
| Smiles | CC(C)CCCC#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/10.1002/ffj.1530 - 2. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1079 - 3. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699155