![dioxo(phenyl)[?]carbonitrile structure](/static/products/5394/53945-57-6.webp)
dioxo(phenyl)[?]carbonitrile
TL;DR: dioxo(phenyl)[?]carbonitrile (CAS 53945-57-6) is a chemical compound with molecular formula C17H12N4O2 and molecular weight 304.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-12-carbonitrile
Also Known As: dioxo(phenyl)[?]carbonitrile, RCL T188638, 5,6,7,8-Ethanediylidene-1H-cyclobuta(d)(1,2,4)triazolo(1,2-a)pyridazine-6(7H)-carbonitrile, hexahydro-1,3-dioxo-2-phenyl-, 5,6,7,8-Ethanediylidene-1H-cyclobuta[d][1,2,4]triazolo[1,2-a]pyridazine-6(7H)-carbonitrile, hexahydro-1,3-dioxo-2-phenyl-, 5,7,8-Ethanediylidene-1H-cyclobuta[d][1,2,4]triazolo [1,2-a]pyridazine-6(7H)-carbonitrile, hexahydro-1,3-dioxo- 2-phenyl-
| Molecular Formula | C17H12N4O2 |
|---|---|
| Molecular Weight | 304.10 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 67.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 304.09604 |
| Heavy Atoms | 23 |
| Complexity | 729.0 |
Chemical Identifiers
| CAS Number | 53945-57-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)N2C(=O)N3C4C5C6C4C7C6(C5C7N3C2=O)C#N |
| InChIKey | DLFHPYYYIIHRHQ-UHFFFAOYSA-N |
Product Overview
dioxo(phenyl)[?]carbonitrile (CAS 53945-57-6), with molecular formula C17H12N4O2 and molecular weight 304.10 g/mol. IUPAC: 5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-12-carbonitrile.
Chemical Property Profile of dioxo(phenyl)[?]carbonitrile
Property Insights of dioxo(phenyl)[?]carbonitrile
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for dioxo(phenyl)[?]carbonitrile. The TPSA of 67.7 Ų falls within the moderate polarity range, balancing permeability and solubility for dioxo(phenyl)[?]carbonitrile. Following Lipinski's Rule of Five, dioxo(phenyl)[?]carbonitrile 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 dioxo(phenyl)[?]carbonitrile?
The CAS number of dioxo(phenyl)[?]carbonitrile is 53945-57-6.
What is the molecular formula of dioxo(phenyl)[?]carbonitrile?
The molecular formula of dioxo(phenyl)[?]carbonitrile is C17H12N4O2.
What is the molecular weight of dioxo(phenyl)[?]carbonitrile?
The molecular weight of dioxo(phenyl)[?]carbonitrile is 304.10 g/mol.
Where can I buy dioxo(phenyl)[?]carbonitrile?
You can request a quote for dioxo(phenyl)[?]carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for dioxo(phenyl)[?]carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for dioxo(phenyl)[?]carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.