3-Nitro-4-(piperidin-1-yl)benzonitrile
TL;DR: 3-Nitro-4-(piperidin-1-yl)benzonitrile (CAS 32117-03-6) is a chemical compound with molecular formula C12H13N3O2 and molecular weight 231.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-nitro-4-piperidin-1-ylbenzonitrile
Also Known As: 3-nitro-4-(piperidin-1-yl)benzonitrile, 3-nitro-4-piperidin-1-ylbenzonitrile, 3-nitro-4-(1-piperidinyl)-benzonitrile, Benzonitrile, 3-nitro-4-(1-piperidinyl)-, 3-Nitro-4-piperidin-1-yl-benzonitrile
| Molecular Formula | C12H13N3O2 |
|---|---|
| Molecular Weight | 231.10 g/mol |
| LogP | 2.45678 |
| Topological Polar Surface Area | 70.17 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 231.10077 |
| Heavy Atoms | 17 |
| Complexity | 473.12936 |
Chemical Identifiers
| CAS Number | 32117-03-6 |
|---|---|
| SMILES | C1CCN(CC1)C2=C(C=C(C=C2)C#N)[N+](=O)[O-] |
Product Overview
3-Nitro-4-(piperidin-1-yl)benzonitrile (CAS 32117-03-6), with molecular formula C12H13N3O2 and molecular weight 231.10 g/mol. IUPAC: 3-nitro-4-piperidin-1-ylbenzonitrile.
Chemical Property Profile of 3-Nitro-4-(piperidin-1-yl)benzonitrile
Property Insights of 3-Nitro-4-(piperidin-1-yl)benzonitrile
The XLogP value of 2.45678 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Nitro-4-(piperidin-1-yl)benzonitrile. The TPSA of 70.17 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitro-4-(piperidin-1-yl)benzonitrile. Following Lipinski's Rule of Five, 3-Nitro-4-(piperidin-1-yl)benzonitrile 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 3-Nitro-4-(piperidin-1-yl)benzonitrile?
The CAS number of 3-Nitro-4-(piperidin-1-yl)benzonitrile is 32117-03-6.
What is the molecular formula of 3-Nitro-4-(piperidin-1-yl)benzonitrile?
The molecular formula of 3-Nitro-4-(piperidin-1-yl)benzonitrile is C12H13N3O2.
What is the molecular weight of 3-Nitro-4-(piperidin-1-yl)benzonitrile?
The molecular weight of 3-Nitro-4-(piperidin-1-yl)benzonitrile is 231.10 g/mol.
Where can I buy 3-Nitro-4-(piperidin-1-yl)benzonitrile?
You can request a quote for 3-Nitro-4-(piperidin-1-yl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitro-4-(piperidin-1-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitro-4-(piperidin-1-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.