4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one
TL;DR: 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one (CAS 115615-02-6) is a chemical compound with molecular formula C10H8N2O2 and molecular weight 188.05858 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(3-oxo-1,4-benzoxazin-4-yl)acetonitrile
Also Known As: 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one, 2-(3-oxo-1,4-benzoxazin-4-yl)acetonitrile, 2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-acetonitrile, 2-(3-Oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)acetonitrile, BAS 07153619
Technical Specifications
| Molecular Formula | C10H8N2O2 |
| Molecular Weight | 188.05858 g/mol |
| XLogP | 0.8 |
| Topological Polar Surface Area (TPSA) | 53.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 188.05858 Da |
| Heavy Atoms | 14 |
| Complexity | 281.0 |
| SMILES | C1C(=O)N(C2=CC=CC=C2O1)CC#N |
| InChIKey | GIAYQAAXNNMIET-UHFFFAOYSA-N |
Chemical Property Profile of 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one
Property Insights of 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one. With a topological polar surface area (TPSA) of 53.3 Ų, 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one 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 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one?
The CAS number of 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one is 115615-02-6.
What is the molecular formula of 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one?
The molecular formula of 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one is C10H8N2O2.
What is the molecular weight of 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one?
The molecular weight of 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one is 188.05858 g/mol.
Where can I buy 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one?
You can request a quote for 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one?
Yes, CoreyChem provides custom synthesis services for 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.