![Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate structure](/static/products/3334/333442-41-4.webp)
Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate
TL;DR: Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate (CAS 333442-41-4) is a chemical compound with molecular formula C16H11N3O5 and molecular weight 325.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[(4-cyanophenyl)carbamoyl]-5-nitrobenzoate
Also Known As: methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate, methyl 3-[(4-cyanophenyl)carbamoyl]-5-nitrobenzoate, BAS 01936888, methyl 5-[N-(4-cyanophenyl)carbamoyl]-3-nitrobenzoate, N-(4-Cyano-phenyl)-5-nitro-isophthalamic acid methyl ester
| Molecular Formula | C16H11N3O5 |
|---|---|
| Molecular Weight | 325.07 g/mol |
| LogP | 2.50538 |
| Topological Polar Surface Area | 122.33 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 325.0699 |
| Heavy Atoms | 24 |
| Complexity | 853.0069 |
Chemical Identifiers
| CAS Number | 333442-41-4 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)C#N)[N+](=O)[O-] |
Product Overview
Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate (CAS 333442-41-4), with molecular formula C16H11N3O5 and molecular weight 325.07 g/mol. IUPAC: methyl 3-[(4-cyanophenyl)carbamoyl]-5-nitrobenzoate.
Chemical Property Profile of Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate
Property Insights of Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate
The XLogP value of 2.50538 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate. The TPSA of 122.33 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate. Following Lipinski's Rule of Five, Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate has 1 hydrogen bond donor(s) and 6 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 Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate?
The CAS number of Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate is 333442-41-4.
What is the molecular formula of Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate?
The molecular formula of Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate is C16H11N3O5.
What is the molecular weight of Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate?
The molecular weight of Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate is 325.07 g/mol.
Where can I buy Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate?
You can request a quote for Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-[(4-cyanoanilino)carbonyl]-5-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.