![3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid structure](/static/products/5975/597545-01-2.webp)
3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid
TL;DR: 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid (CAS 597545-01-2) is a chemical compound with molecular formula C13H10N2O4 and molecular weight 258.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-(2-nitroethenyl)pyrrol-1-yl]benzoic acid
Also Known As: BAS 06976216, 3-[2-(2-nitroethenyl)pyrrol-1-yl]benzoic acid, Benzoic acid, 3-[2-(2-nitroethenyl)-1H-pyrrol-1-yl]- (9CI)
| Molecular Formula | C13H10N2O4 |
|---|---|
| Molecular Weight | 258.06 g/mol |
| LogP | 2.4229 |
| Topological Polar Surface Area | 85.37 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 258.06406 |
| Heavy Atoms | 19 |
| Complexity | 658.1678 |
Chemical Identifiers
| CAS Number | 597545-01-2 |
|---|---|
| SMILES | C1=CC(=CC(=C1)N2C=CC=C2C=C[N+](=O)[O-])C(=O)O |
Product Overview
3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid (CAS 597545-01-2), with molecular formula C13H10N2O4 and molecular weight 258.06 g/mol. IUPAC: 3-[2-(2-nitroethenyl)pyrrol-1-yl]benzoic acid.
Chemical Property Profile of 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid
Property Insights of 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid
The XLogP value of 2.4229 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid. The TPSA of 85.37 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid. Following Lipinski's Rule of Five, 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid has 1 hydrogen bond donor(s) and 3 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 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid?
The CAS number of 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid is 597545-01-2.
What is the molecular formula of 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid?
The molecular formula of 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid is C13H10N2O4.
What is the molecular weight of 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid?
The molecular weight of 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid is 258.06 g/mol.
Where can I buy 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid?
You can request a quote for 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-[2-(2-Nitroethenyl)pyrrol-1-yl]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.