2,6-Dimethyl-3-nitrobenzonitrile
TL;DR: 2,6-Dimethyl-3-nitrobenzonitrile (CAS 93752-54-6) is a chemical compound with molecular formula C9H8N2O2 and molecular weight 176.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,6-dimethyl-3-nitrobenzonitrile
Also Known As: 2,6-dimethyl-3-nitrobenzonitrile, Benzonitrile,2,6-dimethyl-3-nitro-
| Molecular Formula | C9H8N2O2 |
|---|---|
| Molecular Weight | 176.06 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 69.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 176.05858 |
| Heavy Atoms | 13 |
| Complexity | 250.0 |
Chemical Identifiers
| CAS Number | 93752-54-6 |
|---|---|
| SMILES | CC1=C(C(=C(C=C1)[N+](=O)[O-])C)C#N |
| InChIKey | KYUUFJVTIQMYLH-UHFFFAOYSA-N |
Product Overview
2,6-Dimethyl-3-nitrobenzonitrile (CAS 93752-54-6), with molecular formula C9H8N2O2 and molecular weight 176.06 g/mol. IUPAC: 2,6-dimethyl-3-nitrobenzonitrile.
Chemical Property Profile of 2,6-Dimethyl-3-nitrobenzonitrile
Property Insights of 2,6-Dimethyl-3-nitrobenzonitrile
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,6-Dimethyl-3-nitrobenzonitrile. The TPSA of 69.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,6-Dimethyl-3-nitrobenzonitrile. Following Lipinski's Rule of Five, 2,6-Dimethyl-3-nitrobenzonitrile 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 2,6-Dimethyl-3-nitrobenzonitrile?
The CAS number of 2,6-Dimethyl-3-nitrobenzonitrile is 93752-54-6.
What is the molecular formula of 2,6-Dimethyl-3-nitrobenzonitrile?
The molecular formula of 2,6-Dimethyl-3-nitrobenzonitrile is C9H8N2O2.
What is the molecular weight of 2,6-Dimethyl-3-nitrobenzonitrile?
The molecular weight of 2,6-Dimethyl-3-nitrobenzonitrile is 176.06 g/mol.
Where can I buy 2,6-Dimethyl-3-nitrobenzonitrile?
You can request a quote for 2,6-Dimethyl-3-nitrobenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6-Dimethyl-3-nitrobenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2,6-Dimethyl-3-nitrobenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.