![4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene structure](/static/products/108/108958-95-8.png)
4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene
TL;DR: 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene (CAS 108958-95-8) is a chemical compound with molecular formula C10H11N3O2 and molecular weight 205.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
Also Known As: 4'-nitrobenzo-1,4-diazabicyclooctene, 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene
| Molecular Formula | C10H11N3O2 |
|---|---|
| Molecular Weight | 205.09 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 52.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 205.08513 |
| Heavy Atoms | 15 |
| Complexity | 270.0 |
Chemical Identifiers
| CAS Number | 108958-95-8 |
|---|---|
| SMILES | C1CN2CCN1C3=C2C=C(C=C3)[N+](=O)[O-] |
| InChIKey | FDSGCBWGOUINFS-UHFFFAOYSA-N |
Product Overview
4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene (CAS 108958-95-8), with molecular formula C10H11N3O2 and molecular weight 205.09 g/mol. IUPAC: 4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
Chemical Property Profile of 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene
Property Insights of 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene. With a topological polar surface area (TPSA) of 52.3 Ų, 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene has 0 hydrogen bond donor(s) and 4 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 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene?
The CAS number of 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene is 108958-95-8.
What is the molecular formula of 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene?
The molecular formula of 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene is C10H11N3O2.
What is the molecular weight of 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene?
The molecular weight of 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene is 205.09 g/mol.
Where can I buy 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene?
You can request a quote for 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene?
Yes, KEHONG BIO provides custom synthesis services for 4'-Nitrobenzo[1',2'-b]-1,4-diazabicyclo[2.2.2]octene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.