2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile
TL;DR: 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile (CAS 95276-20-3) is a chemical compound with molecular formula C11H8N2O and molecular weight 184.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile
Also Known As: 4-Dicyanomethylene-2,6-dimethyl-2,5-cyclohexadiene-1-one, 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile, (3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile, 2-(3,5-Dimethyl-4-oxo-2,5-cyclohexadien-1-ylidene)malononitrile
| Molecular Formula | C11H8N2O |
|---|---|
| Molecular Weight | 184.06 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 64.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 184.06366 |
| Heavy Atoms | 14 |
| Complexity | 444.0 |
Chemical Identifiers
| CAS Number | 95276-20-3 |
|---|---|
| SMILES | CC1=CC(=C(C#N)C#N)C=C(C1=O)C |
| InChIKey | ABPIJHRQNPPWPB-UHFFFAOYSA-N |
Product Overview
2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile (CAS 95276-20-3), with molecular formula C11H8N2O and molecular weight 184.06 g/mol. IUPAC: 2-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile.
Chemical Property Profile of 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile
Property Insights of 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile. The TPSA of 64.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile. Following Lipinski's Rule of Five, 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile 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 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile?
The CAS number of 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile is 95276-20-3.
What is the molecular formula of 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile?
The molecular formula of 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile is C11H8N2O.
What is the molecular weight of 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile?
The molecular weight of 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile is 184.06 g/mol.
Where can I buy 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile?
You can request a quote for 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.