2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate
TL;DR: 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate (CAS 331277-28-2) is a chemical compound with molecular formula C16H11N3O9 and molecular weight 389.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(3-nitrophenyl)-2-oxoethyl] 2-methyl-3,5-dinitrobenzoate
Also Known As: BAS 00381911, 2-{3-nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate, [2-(3-nitrophenyl)-2-oxoethyl] 2-methyl-3,5-dinitrobenzoate, 2-(3-nitrophenyl)-2-oxoethyl 2-methyl-3,5-dinitrobenzoate, 2-Methyl-3,5-dinitro-benzoic acid 2-(3-nitro-phenyl)-2-oxo-ethyl ester
| Molecular Formula | C16H11N3O9 |
|---|---|
| Molecular Weight | 389.05 g/mol |
| LogP | 2.75932 |
| Topological Polar Surface Area | 172.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 389.04953 |
| Heavy Atoms | 28 |
| Complexity | 1016.4148 |
Chemical Identifiers
| CAS Number | 331277-28-2 |
|---|---|
| SMILES | CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC(=O)C2=CC(=CC=C2)[N+](=O)[O-] |
Product Overview
2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate (CAS 331277-28-2), with molecular formula C16H11N3O9 and molecular weight 389.05 g/mol. IUPAC: [2-(3-nitrophenyl)-2-oxoethyl] 2-methyl-3,5-dinitrobenzoate.
Chemical Property Profile of 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate
Property Insights of 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate
The XLogP value of 2.75932 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate. The TPSA of 172.79 Ų indicates high polarity, suggesting 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate has 0 hydrogen bond donor(s) and 9 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 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate?
The CAS number of 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate is 331277-28-2.
What is the molecular formula of 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate?
The molecular formula of 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate is C16H11N3O9.
What is the molecular weight of 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate?
The molecular weight of 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate is 389.05 g/mol.
Where can I buy 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate?
You can request a quote for 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-{3-Nitrophenyl}-2-oxoethyl 3,5-bisnitro-2-methylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.