3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile
TL;DR: 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile (CAS 100060-32-0) is a chemical compound with molecular formula C11H12N2O2 and molecular weight 204.08987 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanenitrile
Also Known As: Bionet2_000701, 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile, 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanenitrile, 3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)propanenitrile, 3R-0028
Technical Specifications
| Molecular Formula | C11H12N2O2 |
| Molecular Weight | 204.08987 g/mol |
| XLogP | 0.7 |
| Topological Polar Surface Area (TPSA) | 61.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 204.08987 Da |
| Heavy Atoms | 15 |
| Complexity | 351.0 |
| SMILES | C1C=CCC2C1C(=O)N(C2=O)CCC#N |
| InChIKey | PKYUPUXERJBLBN-UHFFFAOYSA-N |
Chemical Property Profile of 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile
Property Insights of 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile. The TPSA of 61.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile. Following Lipinski's Rule of Five, 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)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
What is the CAS number of 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile?
The CAS number of 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile is 100060-32-0.
What is the molecular formula of 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile?
The molecular formula of 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile is C11H12N2O2.
What is the molecular weight of 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile?
The molecular weight of 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile is 204.08987 g/mol.
Where can I buy 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile?
You can request a quote for 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile?
Yes, CoreyChem provides custom synthesis services for 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.