2-Methyl-3-oxobutanenitrile
TL;DR: 2-Methyl-3-oxobutanenitrile (CAS 4468-47-7) is a chemical compound with molecular formula C5H7NO and molecular weight 97.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methyl-3-oxobutanenitrile
Also Known As: 2-Methyl-3-oxobutanenitrile, 3-CYANO-2-BUTANONE, 3-cyanobutan-2-one, 2-CYANO-3-BUTANONE, alpha-acetylpropionitrile
| Molecular Formula | C5H7NO |
|---|---|
| Molecular Weight | 97.05 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 97.052765 |
| Heavy Atoms | 7 |
| Complexity | 119.0 |
Chemical Identifiers
| CAS Number | 4468-47-7 |
|---|---|
| SMILES | CC(C#N)C(=O)C |
| InChIKey | AMQCWPDDXYOEER-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methyl-3-oxobutanenitrile (CAS 4468-47-7), with molecular formula C5H7NO and molecular weight 97.05 g/mol. IUPAC: 2-methyl-3-oxobutanenitrile.
Chemical Property Profile of 2-Methyl-3-oxobutanenitrile
Property Insights of 2-Methyl-3-oxobutanenitrile
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methyl-3-oxobutanenitrile. With a topological polar surface area (TPSA) of 40.9 Ų, 2-Methyl-3-oxobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methyl-3-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 2-Methyl-3-oxobutanenitrile?
The CAS number of 2-Methyl-3-oxobutanenitrile is 4468-47-7.
What is the molecular formula of 2-Methyl-3-oxobutanenitrile?
The molecular formula of 2-Methyl-3-oxobutanenitrile is C5H7NO.
What is the molecular weight of 2-Methyl-3-oxobutanenitrile?
The molecular weight of 2-Methyl-3-oxobutanenitrile is 97.05 g/mol.
Where can I buy 2-Methyl-3-oxobutanenitrile?
You can request a quote for 2-Methyl-3-oxobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methyl-3-oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Methyl-3-oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.