(4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile
TL;DR: (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile (CAS 413591-20-5) is a chemical compound with molecular formula C12H6BrN3O and molecular weight 286.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-bromo-5-methyl-2-oxo-1H-indol-3-ylidene)propanedinitrile
Also Known As: (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile, 2-(4-bromo-5-methyl-2-oxo-1H-indol-3-ylidene)propanedinitrile, (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)propanedinitrile
| Molecular Formula | C12H6BrN3O |
|---|---|
| Molecular Weight | 286.97 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 76.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 286.96942 |
| Heavy Atoms | 17 |
| Complexity | 474.0 |
Chemical Identifiers
| CAS Number | 413591-20-5 |
|---|---|
| SMILES | CC1=C(C2=C(C=C1)NC(=O)C2=C(C#N)C#N)Br |
| InChIKey | VDDHPXOWDJHCPZ-UHFFFAOYSA-N |
Product Overview
(4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile (CAS 413591-20-5), with molecular formula C12H6BrN3O and molecular weight 286.97 g/mol. IUPAC: 2-(4-bromo-5-methyl-2-oxo-1H-indol-3-ylidene)propanedinitrile.
Chemical Property Profile of (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile
Property Insights of (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile. The TPSA of 76.7 Ų falls within the moderate polarity range, balancing permeability and solubility for (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile. Following Lipinski's Rule of Five, (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile has 1 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-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile?
The CAS number of (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile is 413591-20-5.
What is the molecular formula of (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile?
The molecular formula of (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile is C12H6BrN3O.
What is the molecular weight of (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile?
The molecular weight of (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile is 286.97 g/mol.
Where can I buy (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile?
You can request a quote for (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile?
Yes, KEHONG BIO provides custom synthesis services for (4-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)malononitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.