1,3-Benzoxazepine-2-carbonitrile
TL;DR: 1,3-Benzoxazepine-2-carbonitrile (CAS 16393-03-6) is a chemical compound with molecular formula C10H6N2O and molecular weight 170.04802 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3-benzoxazepine-2-carbonitrile
Also Known As: 1,3-Benzoxazepine-2-carbonitrile, 2-cyano-1,3-benzoxazepine, benzo[f][1,3]oxazepine-2-carbonitrile
Technical Specifications
| Molecular Formula | C10H6N2O |
| Molecular Weight | 170.04802 g/mol |
| XLogP | 2.0 |
| Topological Polar Surface Area (TPSA) | 45.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 170.04802 Da |
| Heavy Atoms | 13 |
| Complexity | 297.0 |
| SMILES | C1=CC=C2C(=C1)C=CN=C(O2)C#N |
| InChIKey | XBTWPQGDTLMVJS-UHFFFAOYSA-N |
Chemical Property Profile of 1,3-Benzoxazepine-2-carbonitrile
Property Insights of 1,3-Benzoxazepine-2-carbonitrile
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Benzoxazepine-2-carbonitrile. With a topological polar surface area (TPSA) of 45.4 Ų, 1,3-Benzoxazepine-2-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Benzoxazepine-2-carbonitrile 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
What is the CAS number of 1,3-Benzoxazepine-2-carbonitrile?
The CAS number of 1,3-Benzoxazepine-2-carbonitrile is 16393-03-6.
What is the molecular formula of 1,3-Benzoxazepine-2-carbonitrile?
The molecular formula of 1,3-Benzoxazepine-2-carbonitrile is C10H6N2O.
What is the molecular weight of 1,3-Benzoxazepine-2-carbonitrile?
The molecular weight of 1,3-Benzoxazepine-2-carbonitrile is 170.04802 g/mol.
Where can I buy 1,3-Benzoxazepine-2-carbonitrile?
You can request a quote for 1,3-Benzoxazepine-2-carbonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,3-Benzoxazepine-2-carbonitrile?
Yes, CoreyChem provides custom synthesis services for 1,3-Benzoxazepine-2-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.