methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate
TL;DR: methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate (CAS 49571-79-1) is a chemical compound with molecular formula C11H9NO6 and molecular weight 251.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate
Also Known As: methyl 3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate, methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate
| Molecular Formula | C11H9NO6 |
|---|---|
| Molecular Weight | 251.04 g/mol |
| LogP | 1.2059 |
| Topological Polar Surface Area | 87.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 251.04298 |
| Heavy Atoms | 18 |
| Complexity | 536.335 |
Chemical Identifiers
| CAS Number | 49571-79-1 |
|---|---|
| SMILES | COC(=O)/C(=C\C1=CC2=C(C=C1)OCO2)/[N+](=O)[O-] |
Product Overview
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate (CAS 49571-79-1), with molecular formula C11H9NO6 and molecular weight 251.04 g/mol. IUPAC: methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate.
Chemical Property Profile of methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate
Property Insights of methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate
The XLogP value of 1.2059 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate. The TPSA of 87.9 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate. Following Lipinski's Rule of Five, methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate 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 (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate?
The CAS number of methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate is 49571-79-1.
What is the molecular formula of methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate?
The molecular formula of methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate is C11H9NO6.
What is the molecular weight of methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate?
The molecular weight of methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate is 251.04 g/mol.
Where can I buy methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate?
You can request a quote for methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for methyl (E)-3-(1,3-benzodioxol-5-yl)-2-nitroprop-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.