5-Nitro-2(3H)-benzofuranone
TL;DR: 5-Nitro-2(3H)-benzofuranone (CAS 21997-23-9) is a chemical compound with molecular formula C8H5NO4 and molecular weight 179.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-nitro-3H-1-benzofuran-2-one
Also Known As: 5-Nitro-3H-benzofuran-2-one, 5-NITROBENZOFURAN-2(3H)-ONE, 5-nitro-3H-1-benzofuran-2-one, 5-Nitro-1-benzofuran-2(3H)-one, 5-Nitrobenzofuran-2-one
| Molecular Formula | C8H5NO4 |
|---|---|
| Molecular Weight | 179.02 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 179.02185 |
| Heavy Atoms | 13 |
| Complexity | 247.0 |
Chemical Identifiers
| CAS Number | 21997-23-9 |
|---|---|
| SMILES | C1C2=C(C=CC(=C2)[N+](=O)[O-])OC1=O |
| InChIKey | OFONKIRKKMJQLZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Nitro-2(3H)-benzofuranone (CAS 21997-23-9), with molecular formula C8H5NO4 and molecular weight 179.02 g/mol. IUPAC: 5-nitro-3H-1-benzofuran-2-one.
Chemical Property Profile of 5-Nitro-2(3H)-benzofuranone
Property Insights of 5-Nitro-2(3H)-benzofuranone
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Nitro-2(3H)-benzofuranone. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Nitro-2(3H)-benzofuranone. Following Lipinski's Rule of Five, 5-Nitro-2(3H)-benzofuranone has 0 hydrogen bond donor(s) and 4 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 5-Nitro-2(3H)-benzofuranone?
The CAS number of 5-Nitro-2(3H)-benzofuranone is 21997-23-9.
What is the molecular formula of 5-Nitro-2(3H)-benzofuranone?
The molecular formula of 5-Nitro-2(3H)-benzofuranone is C8H5NO4.
What is the molecular weight of 5-Nitro-2(3H)-benzofuranone?
The molecular weight of 5-Nitro-2(3H)-benzofuranone is 179.02 g/mol.
Where can I buy 5-Nitro-2(3H)-benzofuranone?
You can request a quote for 5-Nitro-2(3H)-benzofuranone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Nitro-2(3H)-benzofuranone?
Yes, KEHONG BIO provides custom synthesis services for 5-Nitro-2(3H)-benzofuranone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.