(2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate
TL;DR: (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate (CAS 111318-40-2) is a chemical compound with molecular formula C11H7BrN2O4 and molecular weight 309.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-bromo-4-cyano-6-nitrophenyl) but-3-enoate
Also Known As: (2-bromo-4-cyano-6-nitrophenyl) but-3-enoate, 2-bromo-4-cyano-6-nitrophenyl but-3-enoate, (2-bromo-4-cyano-6-nitro-phenyl) But-3-enoate, 3-Butenoic acid 2-bromo-4-cyano-6-nitrophenyl ester
| Molecular Formula | C11H7BrN2O4 |
|---|---|
| Molecular Weight | 309.96 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 95.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 309.95892 |
| Heavy Atoms | 18 |
| Complexity | 398.0 |
Chemical Identifiers
| CAS Number | 111318-40-2 |
|---|---|
| SMILES | C=CCC(=O)OC1=C(C=C(C=C1Br)C#N)[N+](=O)[O-] |
| InChIKey | NUZGDBYLHMMCMB-UHFFFAOYSA-N |
Product Overview
(2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate (CAS 111318-40-2), with molecular formula C11H7BrN2O4 and molecular weight 309.96 g/mol. IUPAC: (2-bromo-4-cyano-6-nitrophenyl) but-3-enoate.
Chemical Property Profile of (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate
Property Insights of (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate. The TPSA of 95.9 Ų falls within the moderate polarity range, balancing permeability and solubility for (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate. Following Lipinski's Rule of Five, (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate 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
Frequently Asked Questions
What is the CAS number of (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate?
The CAS number of (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate is 111318-40-2.
What is the molecular formula of (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate?
The molecular formula of (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate is C11H7BrN2O4.
What is the molecular weight of (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate?
The molecular weight of (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate is 309.96 g/mol.
Where can I buy (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate?
You can request a quote for (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate?
Yes, KEHONG BIO provides custom synthesis services for (2-Bromo-4-cyano-6-nitrophenyl) but-3-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.