3-Nitro-4-(phenylamino)benzonitrile
TL;DR: 3-Nitro-4-(phenylamino)benzonitrile (CAS 16588-23-1) is a chemical compound with molecular formula C13H9N3O2 and molecular weight 239.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-anilino-3-nitrobenzonitrile
Also Known As: 3-Nitro-4-(phenylamino)benzonitrile, 4-anilino-3-nitrobenzonitrile, 2-Nitro-4-cyan-diphenylamin, 4-anilino-3-nitro-benzonitrile, Benzonitrile, 3-nitro-4-(phenylamino)-
| Molecular Formula | C13H9N3O2 |
|---|---|
| Molecular Weight | 239.07 g/mol |
| LogP | 3.21008 |
| Topological Polar Surface Area | 78.96 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 239.06947 |
| Heavy Atoms | 18 |
| Complexity | 617.87866 |
Chemical Identifiers
| CAS Number | 16588-23-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)NC2=C(C=C(C=C2)C#N)[N+](=O)[O-] |
Product Overview
3-Nitro-4-(phenylamino)benzonitrile (CAS 16588-23-1), with molecular formula C13H9N3O2 and molecular weight 239.07 g/mol. IUPAC: 4-anilino-3-nitrobenzonitrile.
Chemical Property Profile of 3-Nitro-4-(phenylamino)benzonitrile
Property Insights of 3-Nitro-4-(phenylamino)benzonitrile
The XLogP value of 3.21008 indicates that 3-Nitro-4-(phenylamino)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.96 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitro-4-(phenylamino)benzonitrile. Following Lipinski's Rule of Five, 3-Nitro-4-(phenylamino)benzonitrile has 1 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 3-Nitro-4-(phenylamino)benzonitrile?
The CAS number of 3-Nitro-4-(phenylamino)benzonitrile is 16588-23-1.
What is the molecular formula of 3-Nitro-4-(phenylamino)benzonitrile?
The molecular formula of 3-Nitro-4-(phenylamino)benzonitrile is C13H9N3O2.
What is the molecular weight of 3-Nitro-4-(phenylamino)benzonitrile?
The molecular weight of 3-Nitro-4-(phenylamino)benzonitrile is 239.07 g/mol.
Where can I buy 3-Nitro-4-(phenylamino)benzonitrile?
You can request a quote for 3-Nitro-4-(phenylamino)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitro-4-(phenylamino)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitro-4-(phenylamino)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.