2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
TL;DR: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile (CAS 162665-09-0) is a chemical compound with molecular formula C11H11NO2 and molecular weight 189.07898 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
Also Known As: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile, 3,4-Dihydro-2H-1,5-benzodioxepin-7-acetonitrile, Acetnitrile, 2-(3,4-trimethylenedioxyphenyl)-, 3,4-Dihydro-2H-1,5-benzodioxepin-7-ylacetonitrile #, 2-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)acetonitrile
Technical Specifications
| Molecular Formula | C11H11NO2 |
| Molecular Weight | 189.07898 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 42.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 189.07898 Da |
| Heavy Atoms | 14 |
| Complexity | 233.0 |
| SMILES | C1COC2=C(C=C(C=C2)CC#N)OC1 |
| InChIKey | VDQDOPRGIPEKCT-UHFFFAOYSA-N |
Chemical Property Profile of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
Property Insights of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile. With a topological polar surface area (TPSA) of 42.3 Ų, 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile 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 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile?
The CAS number of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile is 162665-09-0.
What is the molecular formula of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile?
The molecular formula of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile is C11H11NO2.
What is the molecular weight of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile?
The molecular weight of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile is 189.07898 g/mol.
Where can I buy 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile?
You can request a quote for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile?
Yes, CoreyChem provides custom synthesis services for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.