3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone
TL;DR: 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone (CAS 130651-66-0) is a chemical compound with molecular formula C17H12N4O3 and molecular weight 320.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-amino-2-benzyl-7-nitro-1-oxoisoquinoline-4-carbonitrile
Also Known As: 3-amino-2-benzyl-7-nitro-1-oxo-1,2-dihydroisoquinoline-4-carbonitrile, 3-amino-2-benzyl-7-nitro-1-oxoisoquinoline-4-carbonitrile, 3-AMINO-2-BENZYL-4-CYANO-7-NITRO-1(2H)-ISOQUINOLINONE, 660-630-2, RefChem:496990
| Molecular Formula | C17H12N4O3 |
|---|---|
| Molecular Weight | 320.09 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 320.09094 |
| Heavy Atoms | 24 |
| Complexity | 609.0 |
Chemical Identifiers
| CAS Number | 130651-66-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C#N)N |
| InChIKey | OUKQGSXPGFXTLO-UHFFFAOYSA-N |
Product Overview
3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone (CAS 130651-66-0), with molecular formula C17H12N4O3 and molecular weight 320.09 g/mol. IUPAC: 3-amino-2-benzyl-7-nitro-1-oxoisoquinoline-4-carbonitrile.
Chemical Property Profile of 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone
Property Insights of 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone. Following Lipinski's Rule of Five, 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone has 1 hydrogen bond donor(s) and 5 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-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone?
The CAS number of 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone is 130651-66-0.
What is the molecular formula of 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone?
The molecular formula of 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone is C17H12N4O3.
What is the molecular weight of 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone?
The molecular weight of 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone is 320.09 g/mol.
Where can I buy 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone?
You can request a quote for 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone?
Yes, KEHONG BIO provides custom synthesis services for 3-Amino-2-benzyl-4-cyano-7-nitro-1(2H)-isoquinolinone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.