4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile
TL;DR: 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile (CAS 890879-40-0) is a chemical compound with molecular formula C13H14N2O and molecular weight 214.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
Also Known As: 2-(2,2-DIMETHYLPROPANOYL)-3-(3-PYRIDYL)PROP-2-ENENITRILE, 4,4-dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile, 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
| Molecular Formula | C13H14N2O |
|---|---|
| Molecular Weight | 214.11 g/mol |
| LogP | 2.60378 |
| Topological Polar Surface Area | 53.75 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 214.11061 |
| Heavy Atoms | 16 |
| Complexity | 447.06122 |
Chemical Identifiers
| CAS Number | 890879-40-0 |
|---|---|
| SMILES | CC(C)(C)C(=O)C(=CC1=CN=CC=C1)C#N |
Product Overview
4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile (CAS 890879-40-0), with molecular formula C13H14N2O and molecular weight 214.11 g/mol. IUPAC: 4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile.
Chemical Property Profile of 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile
Property Insights of 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile
The XLogP value of 2.60378 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile. With a topological polar surface area (TPSA) of 53.75 Ų, 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)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-(3-pyridylmethylene)pentanenitrile?
The CAS number of 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile is 890879-40-0.
What is the molecular formula of 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile?
The molecular formula of 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile is C13H14N2O.
What is the molecular weight of 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile?
The molecular weight of 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile is 214.11 g/mol.
Where can I buy 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile?
You can request a quote for 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)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-(3-pyridylmethylene)pentanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4,4-Dimethyl-3-oxo-2-(3-pyridylmethylene)pentanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.