5-Nitro-2-octanone
TL;DR: 5-Nitro-2-octanone (CAS 7404-84-4) is a chemical compound with molecular formula C8H15NO3 and molecular weight 173.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-nitrooctan-2-one
Also Known As: 5-nitrooctan-2-one, 5-nitro-2-octanone, J1.877.930G, 659-984-0, RefChem:537407
| Molecular Formula | C8H15NO3 |
|---|---|
| Molecular Weight | 173.11 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 62.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 173.1052 |
| Heavy Atoms | 12 |
| Complexity | 162.0 |
Chemical Identifiers
| CAS Number | 7404-84-4 |
|---|---|
| SMILES | CCCC(CCC(=O)C)[N+](=O)[O-] |
| InChIKey | PYDLGEHDOLTNOA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Nitro-2-octanone (CAS 7404-84-4), with molecular formula C8H15NO3 and molecular weight 173.11 g/mol. IUPAC: 5-nitrooctan-2-one.
Chemical Property Profile of 5-Nitro-2-octanone
Property Insights of 5-Nitro-2-octanone
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Nitro-2-octanone. The TPSA of 62.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Nitro-2-octanone. Following Lipinski's Rule of Five, 5-Nitro-2-octanone has 0 hydrogen bond donor(s) and 3 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-octanone?
The CAS number of 5-Nitro-2-octanone is 7404-84-4.
What is the molecular formula of 5-Nitro-2-octanone?
The molecular formula of 5-Nitro-2-octanone is C8H15NO3.
What is the molecular weight of 5-Nitro-2-octanone?
The molecular weight of 5-Nitro-2-octanone is 173.11 g/mol.
Where can I buy 5-Nitro-2-octanone?
You can request a quote for 5-Nitro-2-octanone 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-octanone?
Yes, KEHONG BIO provides custom synthesis services for 5-Nitro-2-octanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.