4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile
TL;DR: 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile (CAS 74528-83-9) is a chemical compound with molecular formula C12H11N3O and molecular weight 213.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile
Also Known As: 4,6,6-trimethyl-2-oxo-cyclohex-3-ene-1,1,3-tricarbonitrile, 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile
| Molecular Formula | C12H11N3O |
|---|---|
| Molecular Weight | 213.09 g/mol |
| LogP | 1.85904 |
| Topological Polar Surface Area | 88.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 213.09021 |
| Heavy Atoms | 16 |
| Complexity | 491.85263 |
Chemical Identifiers
| CAS Number | 74528-83-9 |
|---|---|
| SMILES | CC1=C(C(=O)C(C(C1)(C)C)(C#N)C#N)C#N |
Product Overview
4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile (CAS 74528-83-9), with molecular formula C12H11N3O and molecular weight 213.09 g/mol. IUPAC: 4,6,6-trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile.
Chemical Property Profile of 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile
Property Insights of 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile
The XLogP value of 1.85904 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile. The TPSA of 88.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile. Following Lipinski's Rule of Five, 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile?
The CAS number of 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile is 74528-83-9.
What is the molecular formula of 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile?
The molecular formula of 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile is C12H11N3O.
What is the molecular weight of 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile?
The molecular weight of 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile is 213.09 g/mol.
Where can I buy 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile?
You can request a quote for 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4,6,6-Trimethyl-2-oxocyclohex-3-ene-1,1,3-tricarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.