![2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile structure](/static/products/945/945367-11-3.png)
2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile
TL;DR: 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile (CAS 945367-11-3) is a chemical compound with molecular formula C15H11N3O4 and molecular weight 297.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzodioxol-5-ylmethylamino)-5-nitrobenzonitrile
Also Known As: 2-[(1,3-benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile, 2-(1,3-benzodioxol-5-ylmethylamino)-5-nitrobenzonitrile, 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile
| Molecular Formula | C15H11N3O4 |
|---|---|
| Molecular Weight | 297.07 g/mol |
| LogP | 2.80728 |
| Topological Polar Surface Area | 97.42 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 297.07495 |
| Heavy Atoms | 22 |
| Complexity | 782.8424 |
Chemical Identifiers
| CAS Number | 945367-11-3 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)CNC3=C(C=C(C=C3)[N+](=O)[O-])C#N |
Product Overview
2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile (CAS 945367-11-3), with molecular formula C15H11N3O4 and molecular weight 297.07 g/mol. IUPAC: 2-(1,3-benzodioxol-5-ylmethylamino)-5-nitrobenzonitrile.
Chemical Property Profile of 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile
Property Insights of 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile
The XLogP value of 2.80728 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile. The TPSA of 97.42 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile. Following Lipinski's Rule of Five, 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile 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 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile?
The CAS number of 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile is 945367-11-3.
What is the molecular formula of 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile?
The molecular formula of 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile is C15H11N3O4.
What is the molecular weight of 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile?
The molecular weight of 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile is 297.07 g/mol.
Where can I buy 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile?
You can request a quote for 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.