4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile
TL;DR: 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile (CAS 31489-18-6) is a chemical compound with molecular formula C11H6N2O2 and molecular weight 198.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2,5-dioxopyrrol-1-yl)benzonitrile
Also Known As: 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile, 4-Maleimidobenzonitrile, n-(4-cyanophenyl)maleimide, N-p-Cyanphenyl-maleinimid, N-p-cyano-phenyl maleimide
| Molecular Formula | C11H6N2O2 |
|---|---|
| Molecular Weight | 198.04 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 61.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 198.04292 |
| Heavy Atoms | 15 |
| Complexity | 351.0 |
Chemical Identifiers
| CAS Number | 31489-18-6 |
|---|---|
| SMILES | C1=CC(=CC=C1C#N)N2C(=O)C=CC2=O |
| InChIKey | PRXNTCCKSPNEFB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile (CAS 31489-18-6), with molecular formula C11H6N2O2 and molecular weight 198.04 g/mol. IUPAC: 4-(2,5-dioxopyrrol-1-yl)benzonitrile.
Chemical Property Profile of 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile
Property Insights of 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile. The TPSA of 61.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile. Following Lipinski's Rule of Five, 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile 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 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile?
The CAS number of 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile is 31489-18-6.
What is the molecular formula of 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile?
The molecular formula of 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile is C11H6N2O2.
What is the molecular weight of 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile?
The molecular weight of 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile is 198.04 g/mol.
Where can I buy 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile?
You can request a quote for 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.