3-(2,6-Dioxocyclohexyl)propanenitrile
TL;DR: 3-(2,6-Dioxocyclohexyl)propanenitrile (CAS 1885-07-0) is a chemical compound with molecular formula C9H11NO2 and molecular weight 165.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2,6-dioxocyclohexyl)propanenitrile
Also Known As: 3-(2,6-Dioxocyclohexyl)propanenitrile, Maybridge3_000985, 3-ethoxy-propane-1,2-diol, 2,6-Dioxocyclohexanepropanenitrile, 2,6-Dioxocyclohexane-1-propanenitrile
| Molecular Formula | C9H11NO2 |
|---|---|
| Molecular Weight | 165.08 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 57.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 165.07898 |
| Heavy Atoms | 12 |
| Complexity | 232.0 |
Chemical Identifiers
| CAS Number | 1885-07-0 |
|---|---|
| SMILES | C1CC(=O)C(C(=O)C1)CCC#N |
| InChIKey | LQVPJLFILJGCEX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(2,6-Dioxocyclohexyl)propanenitrile (CAS 1885-07-0), with molecular formula C9H11NO2 and molecular weight 165.08 g/mol. IUPAC: 3-(2,6-dioxocyclohexyl)propanenitrile.
Chemical Property Profile of 3-(2,6-Dioxocyclohexyl)propanenitrile
Property Insights of 3-(2,6-Dioxocyclohexyl)propanenitrile
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2,6-Dioxocyclohexyl)propanenitrile. With a topological polar surface area (TPSA) of 57.9 Ų, 3-(2,6-Dioxocyclohexyl)propanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(2,6-Dioxocyclohexyl)propanenitrile 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
Frequently Asked Questions
What is the CAS number of 3-(2,6-Dioxocyclohexyl)propanenitrile?
The CAS number of 3-(2,6-Dioxocyclohexyl)propanenitrile is 1885-07-0.
What is the molecular formula of 3-(2,6-Dioxocyclohexyl)propanenitrile?
The molecular formula of 3-(2,6-Dioxocyclohexyl)propanenitrile is C9H11NO2.
What is the molecular weight of 3-(2,6-Dioxocyclohexyl)propanenitrile?
The molecular weight of 3-(2,6-Dioxocyclohexyl)propanenitrile is 165.08 g/mol.
Where can I buy 3-(2,6-Dioxocyclohexyl)propanenitrile?
You can request a quote for 3-(2,6-Dioxocyclohexyl)propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2,6-Dioxocyclohexyl)propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(2,6-Dioxocyclohexyl)propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.