1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one
TL;DR: 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one (CAS 56136-84-6) is a chemical compound with molecular formula C9H7NO5 and molecular weight 209.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(6-nitro-1,3-benzodioxol-5-yl)ethanone
Also Known As: 1-(6-nitro-1,3-benzodioxol-5-yl)ethanone, 1-(6-Nitrobenzo[d][1,3]dioxol-5-yl)ethanone, 4',5'-Methylenedioxy-2'-nitroacetophenone, 4,5-METHYLENEDIOXY-2-NITROACETOPHENONE, 5-Acetyl-6-nitrobenzodioxole
| Molecular Formula | C9H7NO5 |
|---|---|
| Molecular Weight | 209.03 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 81.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 209.03242 |
| Heavy Atoms | 15 |
| Complexity | 287.0 |
Chemical Identifiers
| CAS Number | 56136-84-6 |
|---|---|
| SMILES | CC(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCO2 |
| InChIKey | BQONDGIXVHVIIR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one (CAS 56136-84-6), with molecular formula C9H7NO5 and molecular weight 209.03 g/mol. IUPAC: 1-(6-nitro-1,3-benzodioxol-5-yl)ethanone.
Chemical Property Profile of 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one
Property Insights of 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one. The TPSA of 81.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one. Following Lipinski's Rule of Five, 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one 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 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one?
The CAS number of 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one is 56136-84-6.
What is the molecular formula of 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one?
The molecular formula of 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one is C9H7NO5.
What is the molecular weight of 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one?
The molecular weight of 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one is 209.03 g/mol.
Where can I buy 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one?
You can request a quote for 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one?
Yes, KEHONG BIO provides custom synthesis services for 1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.