Isoquinaldonitrile, 2-oxide
TL;DR: Isoquinaldonitrile, 2-oxide (CAS 6969-11-5) is a chemical compound with molecular formula C10H6N2O and molecular weight 170.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-oxidoisoquinolin-2-ium-1-carbonitrile
Also Known As: Isoquinaldonitrile, 2-oxide, 1-cyanoisoquinoline 2-oxide, 1-cyano-isoquinoline N-oxide, 1-Isoquinolinecarbonitrile, 2-oxide, 1-Isoquinolinecarbonitrile 2-oxide
| Molecular Formula | C10H6N2O |
|---|---|
| Molecular Weight | 170.05 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 49.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 170.04802 |
| Heavy Atoms | 13 |
| Complexity | 232.0 |
Chemical Identifiers
| CAS Number | 6969-11-5 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=C[N+](=C2C#N)[O-] |
| InChIKey | ZWJLUUCVLZYLKA-UHFFFAOYSA-N |
Product Overview
Isoquinaldonitrile, 2-oxide (CAS 6969-11-5), with molecular formula C10H6N2O and molecular weight 170.05 g/mol. IUPAC: 2-oxidoisoquinolin-2-ium-1-carbonitrile.
Chemical Property Profile of Isoquinaldonitrile, 2-oxide
Property Insights of Isoquinaldonitrile, 2-oxide
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isoquinaldonitrile, 2-oxide. With a topological polar surface area (TPSA) of 49.3 Ų, Isoquinaldonitrile, 2-oxide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isoquinaldonitrile, 2-oxide has 0 hydrogen bond donor(s) and 2 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 Isoquinaldonitrile, 2-oxide?
The CAS number of Isoquinaldonitrile, 2-oxide is 6969-11-5.
What is the molecular formula of Isoquinaldonitrile, 2-oxide?
The molecular formula of Isoquinaldonitrile, 2-oxide is C10H6N2O.
What is the molecular weight of Isoquinaldonitrile, 2-oxide?
The molecular weight of Isoquinaldonitrile, 2-oxide is 170.05 g/mol.
Where can I buy Isoquinaldonitrile, 2-oxide?
You can request a quote for Isoquinaldonitrile, 2-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isoquinaldonitrile, 2-oxide?
Yes, KEHONG BIO provides custom synthesis services for Isoquinaldonitrile, 2-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.