4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile
TL;DR: 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile (CAS 40101-61-9) is a chemical compound with molecular formula C15H8N2O2 and molecular weight 248.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-dioxoisoindol-2-yl)benzonitrile
Also Known As: TimTec1_001831, 4-(1,3-dioxoisoindol-2-yl)benzonitrile, 2-(4-Cyanophenyl)-2H-isoindole-1,3-dione, 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile, 4-(1,3-Dioxo-2H-isoindole-2-yl)benzonitrile
| Molecular Formula | C15H8N2O2 |
|---|---|
| Molecular Weight | 248.06 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 61.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 248.05858 |
| Heavy Atoms | 19 |
| Complexity | 418.0 |
Chemical Identifiers
| CAS Number | 40101-61-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)C#N |
| InChIKey | HJEZSJZFLRHLAP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile (CAS 40101-61-9), with molecular formula C15H8N2O2 and molecular weight 248.06 g/mol. IUPAC: 4-(1,3-dioxoisoindol-2-yl)benzonitrile.
Chemical Property Profile of 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile
Property Insights of 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile. The TPSA of 61.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile. Following Lipinski's Rule of Five, 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-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-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile?
The CAS number of 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile is 40101-61-9.
What is the molecular formula of 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile?
The molecular formula of 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile is C15H8N2O2.
What is the molecular weight of 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile?
The molecular weight of 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile is 248.06 g/mol.
Where can I buy 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile?
You can request a quote for 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-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-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.