3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile
TL;DR: 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile (CAS 42747-36-4) is a chemical compound with molecular formula C10H12ClNO and molecular weight 197.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile
Also Known As: 3-(2-chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile, 3-(2-chloro-4-methyl-6-oxo-1-cyclohexenyl)-propionitrile, 3-(2-CHLORO-4-METHYL-6-OXOCYCLOHEX-1-EN-1-YL)PROPANENITRILE, RefChem:273606
| Molecular Formula | C10H12ClNO |
|---|---|
| Molecular Weight | 197.06 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 197.06075 |
| Heavy Atoms | 13 |
| Complexity | 297.0 |
Chemical Identifiers
| CAS Number | 42747-36-4 |
|---|---|
| SMILES | CC1CC(=C(C(=O)C1)CCC#N)Cl |
| InChIKey | QUNJGNZZVCWAIQ-UHFFFAOYSA-N |
Product Overview
3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile (CAS 42747-36-4), with molecular formula C10H12ClNO and molecular weight 197.06 g/mol. IUPAC: 3-(2-chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile.
Chemical Property Profile of 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile
Property Insights of 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile. With a topological polar surface area (TPSA) of 40.9 Ų, 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile has 0 hydrogen bond donor(s) and 2 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-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile?
The CAS number of 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile is 42747-36-4.
What is the molecular formula of 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile?
The molecular formula of 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile is C10H12ClNO.
What is the molecular weight of 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile?
The molecular weight of 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile is 197.06 g/mol.
Where can I buy 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile?
You can request a quote for 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)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-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-Chloro-4-methyl-6-oxocyclohexen-1-yl)propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.