4-(1,1-Dimethyl-2-nitroethyl)benzonitrile
TL;DR: 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile (CAS 76173-52-9) 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.
4-(2-methyl-1-nitropropan-2-yl)benzonitrile
Also Known As: 4-(1,1-dimethyl-2-nitroethyl)benzonitrile, 2-(p-cyanophenyl)-2-methyl-1-nitropropane, 4-(2-methyl-1-nitropropan-2-yl)benzonitrile, 4-(2-methyl-1-nitro-propan-2-yl)benzonitrile, 659-741-9
| Molecular Formula | C11H12N2O2 |
|---|---|
| Molecular Weight | 204.09 g/mol |
| LogP | 2.11258 |
| 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 | 401.59125 |
Chemical Identifiers
| CAS Number | 76173-52-9 |
|---|---|
| SMILES | CC(C)(C[N+](=O)[O-])C1=CC=C(C=C1)C#N |
Product Overview
4-(1,1-Dimethyl-2-nitroethyl)benzonitrile (CAS 76173-52-9), with molecular formula C11H12N2O2 and molecular weight 204.09 g/mol. IUPAC: 4-(2-methyl-1-nitropropan-2-yl)benzonitrile.
Chemical Property Profile of 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile
Property Insights of 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile
The XLogP value of 2.11258 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile. The TPSA of 66.93 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile. Following Lipinski's Rule of Five, 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile 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 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile?
The CAS number of 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile is 76173-52-9.
What is the molecular formula of 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile?
The molecular formula of 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile is C11H12N2O2.
What is the molecular weight of 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile?
The molecular weight of 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile is 204.09 g/mol.
Where can I buy 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile?
You can request a quote for 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,1-Dimethyl-2-nitroethyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.