1,4-Benzenediol, 2-(2-isocyanoethenyl)-
TL;DR: 1,4-Benzenediol, 2-(2-isocyanoethenyl)- (CAS 113590-11-7) is a chemical compound with molecular formula C9H7NO2 and molecular weight 161.04768 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(2-isocyanoethenyl)benzene-1,4-diol
Also Known As: 1,4-Benzenediol, 2-(2-isocyanoethenyl)-, 2-(2-isocyanoethenyl)benzene-1,4-diol, 1,4-Benzenediol,2-(2-isocyanoethenyl), NCI60_010596, 2-(2-Isocyanoethen-1-yl)benzene-1,4-diol
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H7NO2 |
| Molecular Weight | 161.04768 g/mol |
| XLogP | 1.4 |
| Topological Polar Surface Area (TPSA) | 44.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 161.04768 Da |
| Heavy Atoms | 12 |
| Complexity | 216.0 |
| SMILES | [C-]#[N+]C=CC1=C(C=CC(=C1)O)O |
| InChIKey | ABVUUDRCDTZFOJ-UHFFFAOYSA-N |
Chemical Property Profile of 1,4-Benzenediol, 2-(2-isocyanoethenyl)-
Property Insights of 1,4-Benzenediol, 2-(2-isocyanoethenyl)-
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,4-Benzenediol, 2-(2-isocyanoethenyl)-. With a topological polar surface area (TPSA) of 44.8 Ų, 1,4-Benzenediol, 2-(2-isocyanoethenyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,4-Benzenediol, 2-(2-isocyanoethenyl)- has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1,4-Benzenediol, 2-(2-isocyanoethenyl)-?
The CAS number of 1,4-Benzenediol, 2-(2-isocyanoethenyl)- is 113590-11-7.
What is the molecular formula of 1,4-Benzenediol, 2-(2-isocyanoethenyl)-?
The molecular formula of 1,4-Benzenediol, 2-(2-isocyanoethenyl)- is C9H7NO2.
What is the molecular weight of 1,4-Benzenediol, 2-(2-isocyanoethenyl)-?
The molecular weight of 1,4-Benzenediol, 2-(2-isocyanoethenyl)- is 161.04768 g/mol.
Where can I buy 1,4-Benzenediol, 2-(2-isocyanoethenyl)-?
You can request a quote for 1,4-Benzenediol, 2-(2-isocyanoethenyl)- directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,4-Benzenediol, 2-(2-isocyanoethenyl)-?
Yes, CoreyChem provides custom synthesis services for 1,4-Benzenediol, 2-(2-isocyanoethenyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.