4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile
TL;DR: 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile (CAS 866153-98-2) is a chemical compound with molecular formula C12H18N2O and molecular weight 206.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4-dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile
Also Known As: (E)-2-(2,2-dimethylpropanoyl)-3-(1-pyrrolidinyl)-2-propenenitrile, 4,4-dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile
| Molecular Formula | C12H18N2O |
|---|---|
| Molecular Weight | 206.14 g/mol |
| LogP | 2.10488 |
| Topological Polar Surface Area | 44.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 206.1419 |
| Heavy Atoms | 15 |
| Complexity | 311.49426 |
Chemical Identifiers
| CAS Number | 866153-98-2 |
|---|---|
| SMILES | CC(C)(C)C(=O)C(=CN1CCCC1)C#N |
Product Overview
4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile (CAS 866153-98-2), with molecular formula C12H18N2O and molecular weight 206.14 g/mol. IUPAC: 4,4-dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile.
Chemical Property Profile of 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile
Property Insights of 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile
The XLogP value of 2.10488 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile. With a topological polar surface area (TPSA) of 44.1 Ų, 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile 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 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile?
The CAS number of 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile is 866153-98-2.
What is the molecular formula of 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile?
The molecular formula of 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile is C12H18N2O.
What is the molecular weight of 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile?
The molecular weight of 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile is 206.14 g/mol.
Where can I buy 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile?
You can request a quote for 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4,4-Dimethyl-3-oxo-2-(pyrrolidin-1-ylmethylidene)pentanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.