3-Oxohexanenitrile
TL;DR: 3-Oxohexanenitrile (CAS 14274-30-7) is a chemical compound with molecular formula C6H9NO and molecular weight 111.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxohexanenitrile
Also Known As: 3-oxohexanenitrile, Cyanopentanone, 4-oxohexanenitrile, 3-Oxohexanonitrile, 3-Oxo-hexanenitrile
| Molecular Formula | C6H9NO |
|---|---|
| Molecular Weight | 111.07 g/mol |
| LogP | 1.26928 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 111.06841 |
| Heavy Atoms | 8 |
| Complexity | 112.187164 |
Chemical Identifiers
| CAS Number | 14274-30-7 |
|---|---|
| SMILES | CCCC(=O)CC#N |
Product Overview
3-Oxohexanenitrile (CAS 14274-30-7), with molecular formula C6H9NO and molecular weight 111.07 g/mol. IUPAC: 3-oxohexanenitrile.
Chemical Property Profile of 3-Oxohexanenitrile
Property Insights of 3-Oxohexanenitrile
The XLogP value of 1.26928 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Oxohexanenitrile. With a topological polar surface area (TPSA) of 40.86 Ų, 3-Oxohexanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Oxohexanenitrile 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 3-Oxohexanenitrile?
The CAS number of 3-Oxohexanenitrile is 14274-30-7.
What is the molecular formula of 3-Oxohexanenitrile?
The molecular formula of 3-Oxohexanenitrile is C6H9NO.
What is the molecular weight of 3-Oxohexanenitrile?
The molecular weight of 3-Oxohexanenitrile is 111.07 g/mol.
Where can I buy 3-Oxohexanenitrile?
You can request a quote for 3-Oxohexanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Oxohexanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Oxohexanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.