Dicyclohexylmalononitrile
PubChem CID: 557872
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| Compound Synonyms | Dicyclohexylmalononitrile, Propanedinitrile, dicyclohexyl-, 74764-28-6, dicyclohexyl-propanedinitrile, SCHEMBL13741727, 2,2-Dicyclohexylmalononitrile #, IBFSBJXZXIXAEQ-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CCCCCCCC6))))))CCCCCC6))))))C#N |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organonitrogen compounds |
| Scaffold Graph Node Level | C1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dicyclohexylpropanedinitrile |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22N2 |
| Scaffold Graph Node Bond Level | C1CCC(CC2CCCCC2)CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBFSBJXZXIXAEQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 2.0 |
| Synonyms | propanedinitrile,dicyclohexyl |
| Esol Class | Moderately soluble |
| Functional Groups | CC#N |
| Compound Name | Dicyclohexylmalononitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.35 |
| 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 | -4.412201 |
| Inchi | InChI=1S/C15H22N2/c16-11-15(12-17,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-14H,1-10H2 |
| Smiles | C1CCC(CC1)C(C#N)(C#N)C2CCCCC2 |
| 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 Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975