4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile
TL;DR: 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile (CAS 165615-47-4) is a chemical compound with molecular formula C16H13N3O2 and molecular weight 279.10077 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile
Also Known As: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile, 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile, 4-(3,4-Dihydro-1H-isoquinolin-2-yl)-3-nitro-benzonitrile
Technical Specifications
| Molecular Formula | C16H13N3O2 |
| Molecular Weight | 279.10077 g/mol |
| XLogP | 3.1 |
| Topological Polar Surface Area (TPSA) | 72.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 279.10077 Da |
| Heavy Atoms | 21 |
| Complexity | 439.0 |
| SMILES | C1CN(CC2=CC=CC=C21)C3=C(C=C(C=C3)C#N)[N+](=O)[O-] |
| InChIKey | DQKZOKFHFAVVHO-UHFFFAOYSA-N |
Chemical Property Profile of 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile
Property Insights of 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile
The XLogP value of 3.1 indicates that 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile. Following Lipinski's Rule of Five, 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile?
The CAS number of 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile is 165615-47-4.
What is the molecular formula of 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile?
The molecular formula of 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile is C16H13N3O2.
What is the molecular weight of 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile?
The molecular weight of 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile is 279.10077 g/mol.
Where can I buy 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile?
You can request a quote for 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile?
Yes, CoreyChem provides custom synthesis services for 4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.