![3-Benzo[1,3]dioxol-5-yl-acrylonitrile structure](/static/products/6183/61833-23-6.webp)
3-Benzo[1,3]dioxol-5-yl-acrylonitrile
TL;DR: 3-Benzo[1,3]dioxol-5-yl-acrylonitrile (CAS 61833-23-6) is a chemical compound with molecular formula C10H7NO2 and molecular weight 173.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzodioxol-5-yl)prop-2-enenitrile
Also Known As: 3-Benzo[1,3]dioxol-5-yl-acrylonitrile, 3-(1,3-benzodioxol-5-yl)prop-2-enenitrile, 2-Propenenitrile,3-(1,3-benzodioxol-5-yl), Ethenylcyanide, 3-[3,4-methylenedioxyphenyl]-, 2-Propenenitrile, 3-(1,3-benzodioxol-5-yl)-
| Molecular Formula | C10H7NO2 |
|---|---|
| Molecular Weight | 173.05 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 42.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 173.04768 |
| Heavy Atoms | 13 |
| Complexity | 253.0 |
Chemical Identifiers
| CAS Number | 61833-23-6 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C=CC#N |
| InChIKey | GQUDHNZWHXCPSA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Benzo[1,3]dioxol-5-yl-acrylonitrile (CAS 61833-23-6), with molecular formula C10H7NO2 and molecular weight 173.05 g/mol. IUPAC: 3-(1,3-benzodioxol-5-yl)prop-2-enenitrile.
Chemical Property Profile of 3-Benzo[1,3]dioxol-5-yl-acrylonitrile
Property Insights of 3-Benzo[1,3]dioxol-5-yl-acrylonitrile
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Benzo[1,3]dioxol-5-yl-acrylonitrile. With a topological polar surface area (TPSA) of 42.3 Ų, 3-Benzo[1,3]dioxol-5-yl-acrylonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Benzo[1,3]dioxol-5-yl-acrylonitrile 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-Benzo[1,3]dioxol-5-yl-acrylonitrile?
The CAS number of 3-Benzo[1,3]dioxol-5-yl-acrylonitrile is 61833-23-6.
What is the molecular formula of 3-Benzo[1,3]dioxol-5-yl-acrylonitrile?
The molecular formula of 3-Benzo[1,3]dioxol-5-yl-acrylonitrile is C10H7NO2.
What is the molecular weight of 3-Benzo[1,3]dioxol-5-yl-acrylonitrile?
The molecular weight of 3-Benzo[1,3]dioxol-5-yl-acrylonitrile is 173.05 g/mol.
Where can I buy 3-Benzo[1,3]dioxol-5-yl-acrylonitrile?
You can request a quote for 3-Benzo[1,3]dioxol-5-yl-acrylonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Benzo[1,3]dioxol-5-yl-acrylonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Benzo[1,3]dioxol-5-yl-acrylonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.