Ethyl alpha-cyano-3-nitrocinnamate
TL;DR: Ethyl alpha-cyano-3-nitrocinnamate (CAS 18925-00-3) is a chemical compound with molecular formula C12H10N2O4 and molecular weight 246.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3-(3-nitrophenyl)prop-2-enoate
Also Known As: ethyl 2-cyano-3-(3-nitrophenyl)acrylate, ethyl 2-cyano-3-(3-nitrophenyl)prop-2-enoate, 2-Propenoic acid, 2-cyano-3-(3-nitrophenyl)-, ethyl ester, ETHYL ALPHA-CYANO-3-NITROCINNAMATE, m-Nitrobenzylidencyanessigsaeueethylester
| Molecular Formula | C12H10N2O4 |
|---|---|
| Molecular Weight | 246.06 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 95.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 246.06406 |
| Heavy Atoms | 18 |
| Complexity | 402.0 |
Chemical Identifiers
| CAS Number | 18925-00-3 |
|---|---|
| SMILES | CCOC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C#N |
| InChIKey | BUEJQBJZGAURKT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl alpha-cyano-3-nitrocinnamate (CAS 18925-00-3), with molecular formula C12H10N2O4 and molecular weight 246.06 g/mol. IUPAC: ethyl 2-cyano-3-(3-nitrophenyl)prop-2-enoate.
Chemical Property Profile of Ethyl alpha-cyano-3-nitrocinnamate
Property Insights of Ethyl alpha-cyano-3-nitrocinnamate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl alpha-cyano-3-nitrocinnamate. The TPSA of 95.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl alpha-cyano-3-nitrocinnamate. Following Lipinski's Rule of Five, Ethyl alpha-cyano-3-nitrocinnamate has 0 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 Ethyl alpha-cyano-3-nitrocinnamate?
The CAS number of Ethyl alpha-cyano-3-nitrocinnamate is 18925-00-3.
What is the molecular formula of Ethyl alpha-cyano-3-nitrocinnamate?
The molecular formula of Ethyl alpha-cyano-3-nitrocinnamate is C12H10N2O4.
What is the molecular weight of Ethyl alpha-cyano-3-nitrocinnamate?
The molecular weight of Ethyl alpha-cyano-3-nitrocinnamate is 246.06 g/mol.
Where can I buy Ethyl alpha-cyano-3-nitrocinnamate?
You can request a quote for Ethyl alpha-cyano-3-nitrocinnamate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl alpha-cyano-3-nitrocinnamate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl alpha-cyano-3-nitrocinnamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.