3-Methyl-2-methylidenebutanenitrile
TL;DR: 3-Methyl-2-methylidenebutanenitrile (CAS 2813-69-6) is a chemical compound with molecular formula C6H9N and molecular weight 95.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-2-methylidenebutanenitrile
Also Known As: 3-methyl-2-methylidenebutanenitrile, Butanenitrile, 3-methyl-2-methylene-, 3-Methyl-2-methylenebutanenitrile, .alpha.-Isopropylacrylonitrile, 2-Isopropylacrylonitrile #
| Molecular Formula | C6H9N |
|---|---|
| Molecular Weight | 95.07 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 95.0735 |
| Heavy Atoms | 7 |
| Complexity | 113.0 |
Chemical Identifiers
| CAS Number | 2813-69-6 |
|---|---|
| SMILES | CC(C)C(=C)C#N |
| InChIKey | CCMZKOAOMQSOQA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-2-methylidenebutanenitrile (CAS 2813-69-6), with molecular formula C6H9N and molecular weight 95.07 g/mol. IUPAC: 3-methyl-2-methylidenebutanenitrile.
Chemical Property Profile of 3-Methyl-2-methylidenebutanenitrile
Property Insights of 3-Methyl-2-methylidenebutanenitrile
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-2-methylidenebutanenitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Methyl-2-methylidenebutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-2-methylidenebutanenitrile has 0 hydrogen bond donor(s) and 1 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-Methyl-2-methylidenebutanenitrile?
The CAS number of 3-Methyl-2-methylidenebutanenitrile is 2813-69-6.
What is the molecular formula of 3-Methyl-2-methylidenebutanenitrile?
The molecular formula of 3-Methyl-2-methylidenebutanenitrile is C6H9N.
What is the molecular weight of 3-Methyl-2-methylidenebutanenitrile?
The molecular weight of 3-Methyl-2-methylidenebutanenitrile is 95.07 g/mol.
Where can I buy 3-Methyl-2-methylidenebutanenitrile?
You can request a quote for 3-Methyl-2-methylidenebutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-2-methylidenebutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-2-methylidenebutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.