Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate
TL;DR: Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate (CAS 6750-99-8) is a chemical compound with molecular formula C12H10N2O5 and molecular weight 262.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate
Also Known As: ethyl p-nitrobenzoylcyanoacetate, ethyl (4-nitrobenzoyl)cyanoacetate, Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate, Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropionate, Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate #
| Molecular Formula | C12H10N2O5 |
|---|---|
| Molecular Weight | 262.06 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 262.05896 |
| Heavy Atoms | 19 |
| Complexity | 412.0 |
Chemical Identifiers
| CAS Number | 6750-99-8 |
|---|---|
| SMILES | CCOC(=O)C(C#N)C(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | UKBSTFRRKWGHPS-UHFFFAOYSA-N |
Product Overview
Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate (CAS 6750-99-8), with molecular formula C12H10N2O5 and molecular weight 262.06 g/mol. IUPAC: ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate.
Chemical Property Profile of Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate
Property Insights of Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate. Following Lipinski's Rule of Five, Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate has 0 hydrogen bond donor(s) and 6 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 Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate?
The CAS number of Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate is 6750-99-8.
What is the molecular formula of Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate?
The molecular formula of Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate is C12H10N2O5.
What is the molecular weight of Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate?
The molecular weight of Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate is 262.06 g/mol.
Where can I buy Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate?
You can request a quote for Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.