5-Methyl-2-nitrobenzonitrile
TL;DR: 5-Methyl-2-nitrobenzonitrile (CAS 64686-33-5) is a chemical compound with molecular formula C8H6N2O2 and molecular weight 162.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-methyl-2-nitrobenzonitrile
Also Known As: 5-Methyl-2-nitrobenzonitrile, 6-Nitro-m-tolunitrile, CHLORAMINEB, Benzonitrile, 5-methyl-2-nitro-, 2-nitro-5-methylbenzonitrile
| Molecular Formula | C8H6N2O2 |
|---|---|
| Molecular Weight | 162.04 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 69.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 162.04292 |
| Heavy Atoms | 12 |
| Complexity | 225.0 |
Chemical Identifiers
| CAS Number | 64686-33-5 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)[N+](=O)[O-])C#N |
| InChIKey | USQNWFKYQFQGLB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Methyl-2-nitrobenzonitrile (CAS 64686-33-5), with molecular formula C8H6N2O2 and molecular weight 162.04 g/mol. IUPAC: 5-methyl-2-nitrobenzonitrile.
Chemical Property Profile of 5-Methyl-2-nitrobenzonitrile
Property Insights of 5-Methyl-2-nitrobenzonitrile
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Methyl-2-nitrobenzonitrile. The TPSA of 69.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Methyl-2-nitrobenzonitrile. Following Lipinski's Rule of Five, 5-Methyl-2-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 5-Methyl-2-nitrobenzonitrile?
The CAS number of 5-Methyl-2-nitrobenzonitrile is 64686-33-5.
What is the molecular formula of 5-Methyl-2-nitrobenzonitrile?
The molecular formula of 5-Methyl-2-nitrobenzonitrile is C8H6N2O2.
What is the molecular weight of 5-Methyl-2-nitrobenzonitrile?
The molecular weight of 5-Methyl-2-nitrobenzonitrile is 162.04 g/mol.
Where can I buy 5-Methyl-2-nitrobenzonitrile?
You can request a quote for 5-Methyl-2-nitrobenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Methyl-2-nitrobenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-Methyl-2-nitrobenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.