3,3-Dimethyl-2-oxobutanenitrile
TL;DR: 3,3-Dimethyl-2-oxobutanenitrile (CAS 42867-40-3) 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.
2,2-dimethylpropanoyl cyanide
Also Known As: Pivaloyl cyanide, 3,3-Dimethyl-2-oxobutanenitrile, 2,2-dimethylpropanoyl cyanide, pivaloylcyanide, Trimethylacetyl cyanide
| Molecular Formula | C6H9NO |
|---|---|
| Molecular Weight | 111.07 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 111.06841 |
| Heavy Atoms | 8 |
| Complexity | 144.0 |
Chemical Identifiers
| CAS Number | 42867-40-3 |
|---|---|
| SMILES | CC(C)(C)C(=O)C#N |
| InChIKey | NPBLQPWAISGYEU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,3-Dimethyl-2-oxobutanenitrile (CAS 42867-40-3), with molecular formula C6H9NO and molecular weight 111.07 g/mol. IUPAC: 2,2-dimethylpropanoyl cyanide.
Chemical Property Profile of 3,3-Dimethyl-2-oxobutanenitrile
Property Insights of 3,3-Dimethyl-2-oxobutanenitrile
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3-Dimethyl-2-oxobutanenitrile. With a topological polar surface area (TPSA) of 40.9 Ų, 3,3-Dimethyl-2-oxobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-Dimethyl-2-oxobutanenitrile 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 3,3-Dimethyl-2-oxobutanenitrile?
The CAS number of 3,3-Dimethyl-2-oxobutanenitrile is 42867-40-3.
What is the molecular formula of 3,3-Dimethyl-2-oxobutanenitrile?
The molecular formula of 3,3-Dimethyl-2-oxobutanenitrile is C6H9NO.
What is the molecular weight of 3,3-Dimethyl-2-oxobutanenitrile?
The molecular weight of 3,3-Dimethyl-2-oxobutanenitrile is 111.07 g/mol.
Where can I buy 3,3-Dimethyl-2-oxobutanenitrile?
You can request a quote for 3,3-Dimethyl-2-oxobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Dimethyl-2-oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Dimethyl-2-oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.