Malononitrile, 5-bromovanillylidene-
TL;DR: Malononitrile, 5-bromovanillylidene- (CAS 99972-15-3) is a chemical compound with molecular formula C11H7BrN2O2 and molecular weight 277.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
Also Known As: 5-Bromo vanillylidenemalononitrile, MALONONITRILE, 5-BROMOVANILLYLIDENE-, 5-BROMOVANILLYLIDENEMALONONITRILE, 2-(3-bromo-4-hydroxy-5-methoxybenzylidene)malononitrile, 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
| Molecular Formula | C11H7BrN2O2 |
|---|---|
| Molecular Weight | 277.97 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 77.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 277.9691 |
| Heavy Atoms | 16 |
| Complexity | 358.0 |
Chemical Identifiers
| CAS Number | 99972-15-3 |
|---|---|
| SMILES | COC1=C(C(=CC(=C1)C=C(C#N)C#N)Br)O |
| InChIKey | RMTVRMJDCJSEMW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Malononitrile, 5-bromovanillylidene- (CAS 99972-15-3), with molecular formula C11H7BrN2O2 and molecular weight 277.97 g/mol. IUPAC: 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile.
Chemical Property Profile of Malononitrile, 5-bromovanillylidene-
Property Insights of Malononitrile, 5-bromovanillylidene-
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Malononitrile, 5-bromovanillylidene-. The TPSA of 77.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Malononitrile, 5-bromovanillylidene-. Following Lipinski's Rule of Five, Malononitrile, 5-bromovanillylidene- has 1 hydrogen bond donor(s) and 4 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 Malononitrile, 5-bromovanillylidene-?
The CAS number of Malononitrile, 5-bromovanillylidene- is 99972-15-3.
What is the molecular formula of Malononitrile, 5-bromovanillylidene-?
The molecular formula of Malononitrile, 5-bromovanillylidene- is C11H7BrN2O2.
What is the molecular weight of Malononitrile, 5-bromovanillylidene-?
The molecular weight of Malononitrile, 5-bromovanillylidene- is 277.97 g/mol.
Where can I buy Malononitrile, 5-bromovanillylidene-?
You can request a quote for Malononitrile, 5-bromovanillylidene- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Malononitrile, 5-bromovanillylidene-?
Yes, KEHONG BIO provides custom synthesis services for Malononitrile, 5-bromovanillylidene- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.