4-(Dicyanomethyl)nitrobenzene
TL;DR: 4-(Dicyanomethyl)nitrobenzene (CAS 7077-65-8) is a chemical compound with molecular formula C9H5N3O2 and molecular weight 187.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-nitrophenyl)propanedinitrile
Also Known As: 2-(4-Nitrophenyl)malononitrile, 4-(Dicyanomethyl)nitrobenzene, 2-(4-nitrophenyl)propanedinitrile, p-nitrophenylmalononitrile, NCIOpen2_001266
| Molecular Formula | C9H5N3O2 |
|---|---|
| Molecular Weight | 187.04 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 93.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 187.03818 |
| Heavy Atoms | 14 |
| Complexity | 292.0 |
Chemical Identifiers
| CAS Number | 7077-65-8 |
|---|---|
| SMILES | C1=CC(=CC=C1C(C#N)C#N)[N+](=O)[O-] |
| InChIKey | HXEPLLFRQAVQQJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Dicyanomethyl)nitrobenzene (CAS 7077-65-8), with molecular formula C9H5N3O2 and molecular weight 187.04 g/mol. IUPAC: 2-(4-nitrophenyl)propanedinitrile.
Chemical Property Profile of 4-(Dicyanomethyl)nitrobenzene
Property Insights of 4-(Dicyanomethyl)nitrobenzene
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Dicyanomethyl)nitrobenzene. The TPSA of 93.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(Dicyanomethyl)nitrobenzene. Following Lipinski's Rule of Five, 4-(Dicyanomethyl)nitrobenzene has 0 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 4-(Dicyanomethyl)nitrobenzene?
The CAS number of 4-(Dicyanomethyl)nitrobenzene is 7077-65-8.
What is the molecular formula of 4-(Dicyanomethyl)nitrobenzene?
The molecular formula of 4-(Dicyanomethyl)nitrobenzene is C9H5N3O2.
What is the molecular weight of 4-(Dicyanomethyl)nitrobenzene?
The molecular weight of 4-(Dicyanomethyl)nitrobenzene is 187.04 g/mol.
Where can I buy 4-(Dicyanomethyl)nitrobenzene?
You can request a quote for 4-(Dicyanomethyl)nitrobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Dicyanomethyl)nitrobenzene?
Yes, KEHONG BIO provides custom synthesis services for 4-(Dicyanomethyl)nitrobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.