1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide
TL;DR: 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide (CAS 16281-21-3) is a chemical compound with molecular formula C11H8N2O and molecular weight 184.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-2-oxidoisoquinolin-2-ium-1-carbonitrile
Also Known As: 3-Methylisoquinaldonitrile 2-oxide, 3-methyl-2-oxidoisoquinolin-2-ium-1-carbonitrile, Isoquinaldonitrile, 3-methyl-, 2-oxide, 1-cyano-3-methylisoquinoline 2-oxide, 1-cyano-3-methylisoquinolin-2-ium-2-olate
| Molecular Formula | C11H8N2O |
|---|---|
| Molecular Weight | 184.06 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 49.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 184.06366 |
| Heavy Atoms | 14 |
| Complexity | 257.0 |
Chemical Identifiers
| CAS Number | 16281-21-3 |
|---|---|
| SMILES | CC1=CC2=CC=CC=C2C(=[N+]1[O-])C#N |
| InChIKey | XZWPJJVQTWKWTG-UHFFFAOYSA-N |
Product Overview
1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide (CAS 16281-21-3), with molecular formula C11H8N2O and molecular weight 184.06 g/mol. IUPAC: 3-methyl-2-oxidoisoquinolin-2-ium-1-carbonitrile.
Chemical Property Profile of 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide
Property Insights of 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide. With a topological polar surface area (TPSA) of 49.3 Ų, 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Isoquinolinecarbonitrile, 3-methyl-, 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 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide?
The CAS number of 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide is 16281-21-3.
What is the molecular formula of 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide?
The molecular formula of 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide is C11H8N2O.
What is the molecular weight of 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide?
The molecular weight of 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide is 184.06 g/mol.
Where can I buy 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide?
You can request a quote for 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide?
Yes, KEHONG BIO provides custom synthesis services for 1-Isoquinolinecarbonitrile, 3-methyl-, 2-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.