2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile
TL;DR: 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile (CAS 303016-19-5) is a chemical compound with molecular formula C12H11N3 and molecular weight 197.09529 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(benzimidazol-1-yl)-3-methylbut-2-enenitrile
Also Known As: IDI1_008111, 2-(benzimidazol-1-yl)-3-methylbut-2-enenitrile, 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile, 2-(1H-Benzo[d]imidazol-1-yl)-3-methylbut-2-enenitrile, 1H-Benzimidazole-1-acetonitrile, alpha-(1-methylethylidene)- (9CI)
Technical Specifications
| Molecular Formula | C12H11N3 |
| Molecular Weight | 197.09529 g/mol |
| XLogP | 2.8 |
| Topological Polar Surface Area (TPSA) | 41.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 197.09529 Da |
| Heavy Atoms | 15 |
| Complexity | 319.0 |
| SMILES | CC(=C(C#N)N1C=NC2=CC=CC=C21)C |
| InChIKey | HRPFYNCEIAYZKT-UHFFFAOYSA-N |
Chemical Property Profile of 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile
Property Insights of 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile. With a topological polar surface area (TPSA) of 41.6 Ų, 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile?
The CAS number of 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile is 303016-19-5.
What is the molecular formula of 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile?
The molecular formula of 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile is C12H11N3.
What is the molecular weight of 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile?
The molecular weight of 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile is 197.09529 g/mol.
Where can I buy 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile?
You can request a quote for 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile?
Yes, CoreyChem provides custom synthesis services for 2-(1H-1,3-benzodiazol-1-yl)-3-methylbut-2-enenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.