Nitroacetonitrile
TL;DR: Nitroacetonitrile (CAS 13218-13-8) is a chemical compound with molecular formula C2H2N2O2 and molecular weight 86.01163 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-nitroacetonitrile
Also Known As: Nitroacetonitrile, 2-nitroacetonitrile, 'nitroacetonitrile, 218N138
Application Areas
Top 5 of 9 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C2H2N2O2 |
| Molecular Weight | 86.01163 g/mol |
| XLogP | 0.0 |
| Topological Polar Surface Area (TPSA) | 69.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 86.01163 Da |
| Heavy Atoms | 6 |
| Complexity | 93.0 |
| SMILES | C(C#N)[N+](=O)[O-] |
| InChIKey | DWBOSISZPCOPFS-UHFFFAOYSA-N |
Chemical Property Profile of Nitroacetonitrile
Property Insights of Nitroacetonitrile
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Nitroacetonitrile. The TPSA of 69.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Nitroacetonitrile. Following Lipinski's Rule of Five, Nitroacetonitrile has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Nitroacetonitrile?
The CAS number of Nitroacetonitrile is 13218-13-8.
What is the molecular formula of Nitroacetonitrile?
The molecular formula of Nitroacetonitrile is C2H2N2O2.
What is the molecular weight of Nitroacetonitrile?
The molecular weight of Nitroacetonitrile is 86.01163 g/mol.
Where can I buy Nitroacetonitrile?
You can request a quote for Nitroacetonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Nitroacetonitrile?
Yes, CoreyChem provides custom synthesis services for Nitroacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.