2-(4-Nitrobenzyl)malononitrile
TL;DR: 2-(4-Nitrobenzyl)malononitrile (CAS 6731-53-9) is a chemical compound with molecular formula C10H7N3O2 and molecular weight 201.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(4-nitrophenyl)methyl]propanedinitrile
Also Known As: 2-(4-nitrobenzyl)malononitrile, nitrobenzylmalononitrile, 2-[(4-nitrophenyl)methyl]propanedinitrile, (4-nitrobenzyl)malononitrile, 4-Nitrobenzylmalononitrile
| Molecular Formula | C10H7N3O2 |
|---|---|
| Molecular Weight | 201.05 g/mol |
| LogP | 1.80066 |
| Topological Polar Surface Area | 90.72 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 201.05383 |
| Heavy Atoms | 15 |
| Complexity | 425.22067 |
Chemical Identifiers
| CAS Number | 6731-53-9 |
|---|---|
| SMILES | C1=CC(=CC=C1CC(C#N)C#N)[N+](=O)[O-] |
Product Overview
2-(4-Nitrobenzyl)malononitrile (CAS 6731-53-9), with molecular formula C10H7N3O2 and molecular weight 201.05 g/mol. IUPAC: 2-[(4-nitrophenyl)methyl]propanedinitrile.
Chemical Property Profile of 2-(4-Nitrobenzyl)malononitrile
Property Insights of 2-(4-Nitrobenzyl)malononitrile
The XLogP value of 1.80066 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-Nitrobenzyl)malononitrile. The TPSA of 90.72 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-Nitrobenzyl)malononitrile. Following Lipinski's Rule of Five, 2-(4-Nitrobenzyl)malononitrile 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
Frequently Asked Questions
What is the CAS number of 2-(4-Nitrobenzyl)malononitrile?
The CAS number of 2-(4-Nitrobenzyl)malononitrile is 6731-53-9.
What is the molecular formula of 2-(4-Nitrobenzyl)malononitrile?
The molecular formula of 2-(4-Nitrobenzyl)malononitrile is C10H7N3O2.
What is the molecular weight of 2-(4-Nitrobenzyl)malononitrile?
The molecular weight of 2-(4-Nitrobenzyl)malononitrile is 201.05 g/mol.
Where can I buy 2-(4-Nitrobenzyl)malononitrile?
You can request a quote for 2-(4-Nitrobenzyl)malononitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Nitrobenzyl)malononitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Nitrobenzyl)malononitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.