3-Nitrobenzylidene cyanoacetic acid
TL;DR: 3-Nitrobenzylidene cyanoacetic acid (CAS 5468-46-2) is a chemical compound with molecular formula C10H6N2O4 and molecular weight 218.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-cyano-3-(3-nitrophenyl)prop-2-enoic acid
Also Known As: 3-nitrobenzylidene cyanoacetic acid, 2-cyano-3-(3-nitrophenyl)prop-2-enoic acid, (Z)-2-cyano-3-(3-nitrophenyl)prop-2-enoic acid, (2E)-2-CYANO-3-(3-NITROPHENYL)ACRYLIC ACID
| Molecular Formula | C10H6N2O4 |
|---|---|
| Molecular Weight | 218.03 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 218.03276 |
| Heavy Atoms | 16 |
| Complexity | 374.0 |
Chemical Identifiers
| CAS Number | 5468-46-2 |
|---|---|
| SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])C=C(C#N)C(=O)O |
| InChIKey | PJGINNBZKZIMNJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Nitrobenzylidene cyanoacetic acid (CAS 5468-46-2), with molecular formula C10H6N2O4 and molecular weight 218.03 g/mol. IUPAC: 2-cyano-3-(3-nitrophenyl)prop-2-enoic acid.
Chemical Property Profile of 3-Nitrobenzylidene cyanoacetic acid
Property Insights of 3-Nitrobenzylidene cyanoacetic acid
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Nitrobenzylidene cyanoacetic acid. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitrobenzylidene cyanoacetic acid. Following Lipinski's Rule of Five, 3-Nitrobenzylidene cyanoacetic acid has 1 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 3-Nitrobenzylidene cyanoacetic acid?
The CAS number of 3-Nitrobenzylidene cyanoacetic acid is 5468-46-2.
What is the molecular formula of 3-Nitrobenzylidene cyanoacetic acid?
The molecular formula of 3-Nitrobenzylidene cyanoacetic acid is C10H6N2O4.
What is the molecular weight of 3-Nitrobenzylidene cyanoacetic acid?
The molecular weight of 3-Nitrobenzylidene cyanoacetic acid is 218.03 g/mol.
Where can I buy 3-Nitrobenzylidene cyanoacetic acid?
You can request a quote for 3-Nitrobenzylidene cyanoacetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitrobenzylidene cyanoacetic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitrobenzylidene cyanoacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.