Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate
TL;DR: Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate (CAS 397887-12-6) is a chemical compound with molecular formula C11H8N2O5 and molecular weight 248.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate
Also Known As: methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate, b-cyano-4-nitro-a-oxo-benzenepropanoic acid methyl ester
| Molecular Formula | C11H8N2O5 |
|---|---|
| Molecular Weight | 248.04 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 248.04332 |
| Heavy Atoms | 18 |
| Complexity | 397.0 |
Chemical Identifiers
| CAS Number | 397887-12-6 |
|---|---|
| SMILES | COC(=O)C(=O)C(C#N)C1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | CDVIHKSRNBXLNU-UHFFFAOYSA-N |
Product Overview
Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate (CAS 397887-12-6), with molecular formula C11H8N2O5 and molecular weight 248.04 g/mol. IUPAC: methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate.
Chemical Property Profile of Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate
Property Insights of Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate. Following Lipinski's Rule of Five, Methyl 3-cyano-3-(4-nitrophenyl)-2-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 Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate?
The CAS number of Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate is 397887-12-6.
What is the molecular formula of Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate?
The molecular formula of Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate is C11H8N2O5.
What is the molecular weight of Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate?
The molecular weight of Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate is 248.04 g/mol.
Where can I buy Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate?
You can request a quote for Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-cyano-3-(4-nitrophenyl)-2-oxopropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.