4-Nitrobenzoylacetonitrile
TL;DR: 4-Nitrobenzoylacetonitrile (CAS 3383-43-5) is a chemical compound with molecular formula C9H6N2O3 and molecular weight 190.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-nitrophenyl)-3-oxopropanenitrile
Also Known As: 3-(4-Nitrophenyl)-3-oxopropanenitrile, 4-Nitrobenzoylacetonitrile, (p-Nitrobenzoyl)acetonitrile, 2-cyano-4'nitroacetophenone, 2-cyano-4'-nitroacetophenone
| Molecular Formula | C9H6N2O3 |
|---|---|
| Molecular Weight | 190.04 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 86.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 190.03784 |
| Heavy Atoms | 14 |
| Complexity | 278.0 |
Chemical Identifiers
| CAS Number | 3383-43-5 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)CC#N)[N+](=O)[O-] |
| InChIKey | DXYPCBNFJFSXFY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Nitrobenzoylacetonitrile (CAS 3383-43-5), with molecular formula C9H6N2O3 and molecular weight 190.04 g/mol. IUPAC: 3-(4-nitrophenyl)-3-oxopropanenitrile.
Chemical Property Profile of 4-Nitrobenzoylacetonitrile
Property Insights of 4-Nitrobenzoylacetonitrile
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitrobenzoylacetonitrile. The TPSA of 86.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitrobenzoylacetonitrile. Following Lipinski's Rule of Five, 4-Nitrobenzoylacetonitrile 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 4-Nitrobenzoylacetonitrile?
The CAS number of 4-Nitrobenzoylacetonitrile is 3383-43-5.
What is the molecular formula of 4-Nitrobenzoylacetonitrile?
The molecular formula of 4-Nitrobenzoylacetonitrile is C9H6N2O3.
What is the molecular weight of 4-Nitrobenzoylacetonitrile?
The molecular weight of 4-Nitrobenzoylacetonitrile is 190.04 g/mol.
Where can I buy 4-Nitrobenzoylacetonitrile?
You can request a quote for 4-Nitrobenzoylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitrobenzoylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitrobenzoylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.