Cyclohexyl isocyanate
PubChem CID: 18502
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| Compound Synonyms | Cyclohexyl isocyanate, ISOCYANATOCYCLOHEXANE, 3173-53-3, Cyclohexane, isocyanato-, Cyclohexylisocyanate, Isocyanato-cyclohexane, Isocyanic acid, cyclohexyl ester, CHEBI:136604, EINECS 221-639-3, NSC 87419, UN2488, UNII-T699595BLW, cyclohexane isocyanate, Isocyanic Acid Cyclohexyl Ester, DTXSID8025464, AI3-28283, HSDB 8037, NSC-87419, DTXCID705464, Cyclohexyl ester of isocyanic acid, EC 221-639-3, T699595BLW, CHI, UN 2488, cyclohexyl-isocyanate, MFCD00003840, isocyanato cyclohexane, cyclohexane, isocyanato, 1-isocyanato cyclohexane, Epitope ID:120375, SCHEMBL8620, Cyclohexyl isocyanate, 98%, CHEMBL26886, NSC87419, Tox21_200234, STL146740, AKOS000119299, AB00329, NCGC00090947-01, NCGC00090947-02, NCGC00090947-03, NCGC00257788-01, LS-13297, CAS-3173-53-3, Cyclohexyl isocyanate [UN2488] [Poison], I0122, NS00010287, EN300-19006, E78839, A820971, Q1147530, F2190-0543, Isocyanatocyclohexane Isocyanic acid cyclohexyl ester CHI |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=C=NCCCCCC6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organonitrogen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Isocyanates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | isocyanatocyclohexane |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H11NO |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | KQWGXHWJMSMDJJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cyclohexyl isocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=O |
| Compound Name | Cyclohexyl isocyanate |
| Exact Mass | 125.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 125.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 125.17 |
| 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/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2 |
| Smiles | C1CCC(CC1)N=C=O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698051