Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate
TL;DR: Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate (CAS 313258-40-1) is a chemical compound with molecular formula C16H10N2O6 and molecular weight 326.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate
Also Known As: BAS 00095851, methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate, methyl 4-(5-nitro-1,3-dioxoisoindolin-2-yl)benzoate, 4-(5-Nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid methyl ester, methyl 4-{5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl}benzoate
| Molecular Formula | C16H10N2O6 |
|---|---|
| Molecular Weight | 326.05 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 326.0539 |
| Heavy Atoms | 24 |
| Complexity | 563.0 |
Chemical Identifiers
| CAS Number | 313258-40-1 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-] |
| InChIKey | CQJAWXXYCBUCCE-UHFFFAOYSA-N |
Product Overview
Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate (CAS 313258-40-1), with molecular formula C16H10N2O6 and molecular weight 326.05 g/mol. IUPAC: methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate.
Chemical Property Profile of Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate
Property Insights of Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate. Following Lipinski's Rule of Five, Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate has 0 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 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The CAS number of Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate is 313258-40-1.
What is the molecular formula of Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The molecular formula of Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate is C16H10N2O6.
What is the molecular weight of Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The molecular weight of Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate is 326.05 g/mol.
Where can I buy Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate?
You can request a quote for Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.