3-((3-Nitrophenyl)methylene)-2,4-pentanedione
TL;DR: 3-((3-Nitrophenyl)methylene)-2,4-pentanedione (CAS 29197-19-1) is a chemical compound with molecular formula C12H11NO4 and molecular weight 233.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(3-nitrophenyl)methylidene]pentane-2,4-dione
Also Known As: 3-(3-nitrobenzylidene)pentane-2,4-dione, 3-(m-Nitrobenzylidene)acetylacetone, 3-(3-Nitrobenzylidene)acetylacetone, 2,4-Pentanedione, 3-(m-nitrobenzylidene)-, 2, 3-(m-nitrobenzylidene)-
| Molecular Formula | C12H11NO4 |
|---|---|
| Molecular Weight | 233.07 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 80.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 233.0688 |
| Heavy Atoms | 17 |
| Complexity | 351.0 |
Chemical Identifiers
| CAS Number | 29197-19-1 |
|---|---|
| SMILES | CC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)C |
| InChIKey | UXGCGDAMTXPIIJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-((3-Nitrophenyl)methylene)-2,4-pentanedione (CAS 29197-19-1), with molecular formula C12H11NO4 and molecular weight 233.07 g/mol. IUPAC: 3-[(3-nitrophenyl)methylidene]pentane-2,4-dione.
Chemical Property Profile of 3-((3-Nitrophenyl)methylene)-2,4-pentanedione
Property Insights of 3-((3-Nitrophenyl)methylene)-2,4-pentanedione
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-((3-Nitrophenyl)methylene)-2,4-pentanedione. The TPSA of 80.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-((3-Nitrophenyl)methylene)-2,4-pentanedione. Following Lipinski's Rule of Five, 3-((3-Nitrophenyl)methylene)-2,4-pentanedione 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 3-((3-Nitrophenyl)methylene)-2,4-pentanedione?
The CAS number of 3-((3-Nitrophenyl)methylene)-2,4-pentanedione is 29197-19-1.
What is the molecular formula of 3-((3-Nitrophenyl)methylene)-2,4-pentanedione?
The molecular formula of 3-((3-Nitrophenyl)methylene)-2,4-pentanedione is C12H11NO4.
What is the molecular weight of 3-((3-Nitrophenyl)methylene)-2,4-pentanedione?
The molecular weight of 3-((3-Nitrophenyl)methylene)-2,4-pentanedione is 233.07 g/mol.
Where can I buy 3-((3-Nitrophenyl)methylene)-2,4-pentanedione?
You can request a quote for 3-((3-Nitrophenyl)methylene)-2,4-pentanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-((3-Nitrophenyl)methylene)-2,4-pentanedione?
Yes, KEHONG BIO provides custom synthesis services for 3-((3-Nitrophenyl)methylene)-2,4-pentanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.