Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate
TL;DR: Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate (CAS 118431-04-2) is a chemical compound with molecular formula C14H15NO5 and molecular weight 277.09503 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
propan-2-yl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
Also Known As: Isopropyl 2-(3-nitrobenzylidene)acetoacetate, Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate, Azelnidipine Impurity 6, CHLORISONDAMINEDIIODIDE, 2-(3-Nitrobenzylidene)acetoacetate
Technical Specifications
| Molecular Formula | C14H15NO5 |
| Molecular Weight | 277.09503 g/mol |
| XLogP | 2.6 |
| Topological Polar Surface Area (TPSA) | 89.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 277.09503 Da |
| Heavy Atoms | 20 |
| Complexity | 422.0 |
| SMILES | CC(C)OC(=O)/C(=C/C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)C |
| InChIKey | KSZOTXZFYCRWQK-MDWZMJQESA-N |
Chemical Property Profile of Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate
Property Insights of Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate. The TPSA of 89.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate. Following Lipinski's Rule of Five, Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate?
The CAS number of Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate is 118431-04-2.
What is the molecular formula of Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate?
The molecular formula of Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate is C14H15NO5.
What is the molecular weight of Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate?
The molecular weight of Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate is 277.09503 g/mol.
Where can I buy Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate?
You can request a quote for Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate?
Yes, CoreyChem provides custom synthesis services for Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.