3-Methyl-2-(4-nitrophenyl)butanenitrile
TL;DR: 3-Methyl-2-(4-nitrophenyl)butanenitrile (CAS 81310-40-9) is a chemical compound with molecular formula C11H12N2O2 and molecular weight 204.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-2-(4-nitrophenyl)butanenitrile
Also Known As: 3-methyl-2-(4-nitrophenyl)butanenitrile, 2-(4-Nitrophenyl)isovaleronitrile, 2-(4Nitrophenyl)-3-methylbutyronitrile, 3-methyl-2-(p-nitrophenyl)butyronitrile, 3-Methyl-2-(4-nitro-phenyl)-butyronitrile
| Molecular Formula | C11H12N2O2 |
|---|---|
| Molecular Weight | 204.09 g/mol |
| LogP | 2.85798 |
| Topological Polar Surface Area | 66.93 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 204.08987 |
| Heavy Atoms | 15 |
| Complexity | 390.0441 |
Chemical Identifiers
| CAS Number | 81310-40-9 |
|---|---|
| SMILES | CC(C)C(C#N)C1=CC=C(C=C1)[N+](=O)[O-] |
Product Overview
3-Methyl-2-(4-nitrophenyl)butanenitrile (CAS 81310-40-9), with molecular formula C11H12N2O2 and molecular weight 204.09 g/mol. IUPAC: 3-methyl-2-(4-nitrophenyl)butanenitrile.
Chemical Property Profile of 3-Methyl-2-(4-nitrophenyl)butanenitrile
Property Insights of 3-Methyl-2-(4-nitrophenyl)butanenitrile
The XLogP value of 2.85798 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-2-(4-nitrophenyl)butanenitrile. The TPSA of 66.93 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methyl-2-(4-nitrophenyl)butanenitrile. Following Lipinski's Rule of Five, 3-Methyl-2-(4-nitrophenyl)butanenitrile has 0 hydrogen bond donor(s) and 3 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-(4-nitrophenyl)butanenitrile?
The CAS number of 3-Methyl-2-(4-nitrophenyl)butanenitrile is 81310-40-9.
What is the molecular formula of 3-Methyl-2-(4-nitrophenyl)butanenitrile?
The molecular formula of 3-Methyl-2-(4-nitrophenyl)butanenitrile is C11H12N2O2.
What is the molecular weight of 3-Methyl-2-(4-nitrophenyl)butanenitrile?
The molecular weight of 3-Methyl-2-(4-nitrophenyl)butanenitrile is 204.09 g/mol.
Where can I buy 3-Methyl-2-(4-nitrophenyl)butanenitrile?
You can request a quote for 3-Methyl-2-(4-nitrophenyl)butanenitrile 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-(4-nitrophenyl)butanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-2-(4-nitrophenyl)butanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.