Cyanomethyl 2-methyl-3-nitrobenzoate
TL;DR: Cyanomethyl 2-methyl-3-nitrobenzoate (CAS 1003231-94-4) is a chemical compound with molecular formula C10H8N2O4 and molecular weight 220.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
cyanomethyl 2-methyl-3-nitrobenzoate
Also Known As: cyanomethyl 2-methyl-3-nitrobenzoate
| Molecular Formula | C10H8N2O4 |
|---|---|
| Molecular Weight | 220.05 g/mol |
| LogP | 1.5836 |
| Topological Polar Surface Area | 93.23 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 220.0484 |
| Heavy Atoms | 16 |
| Complexity | 476.19763 |
Chemical Identifiers
| CAS Number | 1003231-94-4 |
|---|---|
| SMILES | CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OCC#N |
Product Overview
Cyanomethyl 2-methyl-3-nitrobenzoate (CAS 1003231-94-4), with molecular formula C10H8N2O4 and molecular weight 220.05 g/mol. IUPAC: cyanomethyl 2-methyl-3-nitrobenzoate.
Chemical Property Profile of Cyanomethyl 2-methyl-3-nitrobenzoate
Property Insights of Cyanomethyl 2-methyl-3-nitrobenzoate
The XLogP value of 1.5836 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cyanomethyl 2-methyl-3-nitrobenzoate. The TPSA of 93.23 Ų falls within the moderate polarity range, balancing permeability and solubility for Cyanomethyl 2-methyl-3-nitrobenzoate. Following Lipinski's Rule of Five, Cyanomethyl 2-methyl-3-nitrobenzoate 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 Cyanomethyl 2-methyl-3-nitrobenzoate?
The CAS number of Cyanomethyl 2-methyl-3-nitrobenzoate is 1003231-94-4.
What is the molecular formula of Cyanomethyl 2-methyl-3-nitrobenzoate?
The molecular formula of Cyanomethyl 2-methyl-3-nitrobenzoate is C10H8N2O4.
What is the molecular weight of Cyanomethyl 2-methyl-3-nitrobenzoate?
The molecular weight of Cyanomethyl 2-methyl-3-nitrobenzoate is 220.05 g/mol.
Where can I buy Cyanomethyl 2-methyl-3-nitrobenzoate?
You can request a quote for Cyanomethyl 2-methyl-3-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cyanomethyl 2-methyl-3-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Cyanomethyl 2-methyl-3-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.