2-Nitro-5-(piperidin-1-yl)benzonitrile
TL;DR: 2-Nitro-5-(piperidin-1-yl)benzonitrile (CAS 13514-94-8) 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.
2-nitro-5-piperidin-1-ylbenzonitrile
Also Known As: 2-nitro-5-piperidinobenzonitrile, 2-nitro-5-(piperidin-1-yl)benzonitrile, 2-nitro-5-piperidin-1-ylbenzonitrile, Benzonitrile, 2-nitro-5-(1-piperidinyl)-, J2.422.238A
| Molecular Formula | C12H13N3O2 |
|---|---|
| Molecular Weight | 231.10 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 72.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 231.10077 |
| Heavy Atoms | 17 |
| Complexity | 324.0 |
Chemical Identifiers
| CAS Number | 13514-94-8 |
|---|---|
| SMILES | C1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])C#N |
| InChIKey | VQHNRSWQEXMRKH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Nitro-5-(piperidin-1-yl)benzonitrile (CAS 13514-94-8), with molecular formula C12H13N3O2 and molecular weight 231.10 g/mol. IUPAC: 2-nitro-5-piperidin-1-ylbenzonitrile.
Chemical Property Profile of 2-Nitro-5-(piperidin-1-yl)benzonitrile
Property Insights of 2-Nitro-5-(piperidin-1-yl)benzonitrile
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Nitro-5-(piperidin-1-yl)benzonitrile. The TPSA of 72.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Nitro-5-(piperidin-1-yl)benzonitrile. Following Lipinski's Rule of Five, 2-Nitro-5-(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 2-Nitro-5-(piperidin-1-yl)benzonitrile?
The CAS number of 2-Nitro-5-(piperidin-1-yl)benzonitrile is 13514-94-8.
What is the molecular formula of 2-Nitro-5-(piperidin-1-yl)benzonitrile?
The molecular formula of 2-Nitro-5-(piperidin-1-yl)benzonitrile is C12H13N3O2.
What is the molecular weight of 2-Nitro-5-(piperidin-1-yl)benzonitrile?
The molecular weight of 2-Nitro-5-(piperidin-1-yl)benzonitrile is 231.10 g/mol.
Where can I buy 2-Nitro-5-(piperidin-1-yl)benzonitrile?
You can request a quote for 2-Nitro-5-(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 2-Nitro-5-(piperidin-1-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Nitro-5-(piperidin-1-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.