Terephthalonitrile N,N'-dioxide
TL;DR: Terephthalonitrile N,N'-dioxide (CAS 3729-34-8) is a chemical compound with molecular formula C8H4N2O2 and molecular weight 160.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-(oxidoiminomethylidene)cyclohexa-2,5-dien-1-ylidene]methylidene-oxoazanium
Also Known As: Terephthalonitrile N,N'-dioxide, 1,4-Benzenedicarbonitrile NN'-dioxide, Benzene-1,4-dicarbonitrile Oxide, 1,4-Dicyanobenzene di-N-oxide, Terephthalonitrile NN'-Dioxide
| Molecular Formula | C8H4N2O2 |
|---|---|
| Molecular Weight | 160.03 g/mol |
| LogP | -1.2994 |
| Topological Polar Surface Area | 53.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 160.02728 |
| Heavy Atoms | 12 |
| Complexity | 332.0 |
Chemical Identifiers
| CAS Number | 3729-34-8 |
|---|---|
| SMILES | C1=CC(=C=[N+]=O)C=CC1=C=N[O-] |
| InChIKey | JRVRIUGIFUNROE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Terephthalonitrile N,N'-dioxide (CAS 3729-34-8), with molecular formula C8H4N2O2 and molecular weight 160.03 g/mol. IUPAC: [4-(oxidoiminomethylidene)cyclohexa-2,5-dien-1-ylidene]methylidene-oxoazanium.
Chemical Property Profile of Terephthalonitrile N,N'-dioxide
Property Insights of Terephthalonitrile N,N'-dioxide
The XLogP value of -1.2994 indicates that Terephthalonitrile N,N'-dioxide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 53.5 Ų, Terephthalonitrile N,N'-dioxide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Terephthalonitrile N,N'-dioxide 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 Terephthalonitrile N,N'-dioxide?
The CAS number of Terephthalonitrile N,N'-dioxide is 3729-34-8.
What is the molecular formula of Terephthalonitrile N,N'-dioxide?
The molecular formula of Terephthalonitrile N,N'-dioxide is C8H4N2O2.
What is the molecular weight of Terephthalonitrile N,N'-dioxide?
The molecular weight of Terephthalonitrile N,N'-dioxide is 160.03 g/mol.
Where can I buy Terephthalonitrile N,N'-dioxide?
You can request a quote for Terephthalonitrile N,N'-dioxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Terephthalonitrile N,N'-dioxide?
Yes, KEHONG BIO provides custom synthesis services for Terephthalonitrile N,N'-dioxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.