1-Benzocyclobutenecarbonitrile
TL;DR: 1-Benzocyclobutenecarbonitrile (CAS 6809-91-2) is a chemical compound with molecular formula C9H7N and molecular weight 129.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
Also Known As: 1-Benzocyclobutenecarbonitrile, 1-cyanobenzocyclobutene, Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile, cyanobenzocyclobutene, 1-2 weeks
| Molecular Formula | C9H7N |
|---|---|
| Molecular Weight | 129.06 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 129.05785 |
| Heavy Atoms | 10 |
| Complexity | 176.0 |
Chemical Identifiers
| CAS Number | 6809-91-2 |
|---|---|
| SMILES | C1C(C2=CC=CC=C21)C#N |
| InChIKey | FJIDKRPZJBUHME-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Benzocyclobutenecarbonitrile (CAS 6809-91-2), with molecular formula C9H7N and molecular weight 129.06 g/mol. IUPAC: bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile.
Chemical Property Profile of 1-Benzocyclobutenecarbonitrile
Property Insights of 1-Benzocyclobutenecarbonitrile
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Benzocyclobutenecarbonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 1-Benzocyclobutenecarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Benzocyclobutenecarbonitrile has 0 hydrogen bond donor(s) and 1 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 1-Benzocyclobutenecarbonitrile?
The CAS number of 1-Benzocyclobutenecarbonitrile is 6809-91-2.
What is the molecular formula of 1-Benzocyclobutenecarbonitrile?
The molecular formula of 1-Benzocyclobutenecarbonitrile is C9H7N.
What is the molecular weight of 1-Benzocyclobutenecarbonitrile?
The molecular weight of 1-Benzocyclobutenecarbonitrile is 129.06 g/mol.
Where can I buy 1-Benzocyclobutenecarbonitrile?
You can request a quote for 1-Benzocyclobutenecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Benzocyclobutenecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 1-Benzocyclobutenecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.