Acetylmalononitrile
TL;DR: Acetylmalononitrile (CAS 1187-11-7) is a chemical compound with molecular formula C5H4N2O and molecular weight 108.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-acetylpropanedinitrile
Also Known As: Acetylmalononitrile, 2-acetylpropanedinitrile, 2-Acetylmalononitrile, acetylmalonodinitrile, Propanedinitrile, acetyl-
| Molecular Formula | C5H4N2O |
|---|---|
| Molecular Weight | 108.03 g/mol |
| LogP | 0.23876 |
| Topological Polar Surface Area | 64.65 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 108.032364 |
| Heavy Atoms | 8 |
| Complexity | 157.84814 |
Chemical Identifiers
| CAS Number | 1187-11-7 |
|---|---|
| SMILES | CC(=O)C(C#N)C#N |
Product Overview
Acetylmalononitrile (CAS 1187-11-7), with molecular formula C5H4N2O and molecular weight 108.03 g/mol. IUPAC: 2-acetylpropanedinitrile.
Chemical Property Profile of Acetylmalononitrile
Property Insights of Acetylmalononitrile
The XLogP value of 0.23876 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetylmalononitrile. The TPSA of 64.65 Ų falls within the moderate polarity range, balancing permeability and solubility for Acetylmalononitrile. Following Lipinski's Rule of Five, Acetylmalononitrile 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
Frequently Asked Questions
What is the CAS number of Acetylmalononitrile?
The CAS number of Acetylmalononitrile is 1187-11-7.
What is the molecular formula of Acetylmalononitrile?
The molecular formula of Acetylmalononitrile is C5H4N2O.
What is the molecular weight of Acetylmalononitrile?
The molecular weight of Acetylmalononitrile is 108.03 g/mol.
Where can I buy Acetylmalononitrile?
You can request a quote for Acetylmalononitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetylmalononitrile?
Yes, KEHONG BIO provides custom synthesis services for Acetylmalononitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.