4-(2,4-Dioxocyclohexyl)benzonitrile
TL;DR: 4-(2,4-Dioxocyclohexyl)benzonitrile (CAS 120630-23-1) is a chemical compound with molecular formula C13H11NO2 and molecular weight 213.07898 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-(2,4-dioxocyclohexyl)benzonitrile
Also Known As: 4-(2,4-dioxocyclohexyl)benzonitrile, 4-(2,4-dioxocyclohexyl)benzenecarbonitrile
Technical Specifications
| Molecular Formula | C13H11NO2 |
| Molecular Weight | 213.07898 g/mol |
| XLogP | 1.4 |
| Topological Polar Surface Area (TPSA) | 57.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 213.07898 Da |
| Heavy Atoms | 16 |
| Complexity | 344.0 |
| SMILES | C1CC(=O)CC(=O)C1C2=CC=C(C=C2)C#N |
| InChIKey | JNKNSZACCQOMMS-UHFFFAOYSA-N |
Chemical Property Profile of 4-(2,4-Dioxocyclohexyl)benzonitrile
Property Insights of 4-(2,4-Dioxocyclohexyl)benzonitrile
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2,4-Dioxocyclohexyl)benzonitrile. With a topological polar surface area (TPSA) of 57.9 Ų, 4-(2,4-Dioxocyclohexyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(2,4-Dioxocyclohexyl)benzonitrile has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 4-(2,4-Dioxocyclohexyl)benzonitrile?
The CAS number of 4-(2,4-Dioxocyclohexyl)benzonitrile is 120630-23-1.
What is the molecular formula of 4-(2,4-Dioxocyclohexyl)benzonitrile?
The molecular formula of 4-(2,4-Dioxocyclohexyl)benzonitrile is C13H11NO2.
What is the molecular weight of 4-(2,4-Dioxocyclohexyl)benzonitrile?
The molecular weight of 4-(2,4-Dioxocyclohexyl)benzonitrile is 213.07898 g/mol.
Where can I buy 4-(2,4-Dioxocyclohexyl)benzonitrile?
You can request a quote for 4-(2,4-Dioxocyclohexyl)benzonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-(2,4-Dioxocyclohexyl)benzonitrile?
Yes, CoreyChem provides custom synthesis services for 4-(2,4-Dioxocyclohexyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.