4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide
TL;DR: 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide (CAS 330982-46-2) is a chemical compound with molecular formula C6H6N4O6 and molecular weight 230.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4-dinitro-1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium
Also Known As: 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide, BAS 00318845, 4,4-dinitro-1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium, 4,4-Dinitro-4,5,6,7-tetrahydro-benzo[1,2,5]oxadiazole 1-oxide, 4,4-dinitro-4,5,6,7-tetrahydrobenzo[1,2-c]1,2,5-oxadiazol-1-ol
| Molecular Formula | C6H6N4O6 |
|---|---|
| Molecular Weight | 230.03 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 143.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 0 |
| Exact Mass | 230.02873 |
| Heavy Atoms | 16 |
| Complexity | 310.0 |
Chemical Identifiers
| CAS Number | 330982-46-2 |
|---|---|
| SMILES | C1CC2=[N+](ON=C2C(C1)([N+](=O)[O-])[N+](=O)[O-])[O-] |
| InChIKey | HJQFXTCWLYBUIV-UHFFFAOYSA-N |
Product Overview
4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide (CAS 330982-46-2), with molecular formula C6H6N4O6 and molecular weight 230.03 g/mol. IUPAC: 4,4-dinitro-1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium.
Chemical Property Profile of 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide
Property Insights of 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide. The TPSA of 143.0 Ų indicates high polarity, suggesting 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide has 0 hydrogen bond donor(s) and 7 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 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide?
The CAS number of 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide is 330982-46-2.
What is the molecular formula of 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide?
The molecular formula of 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide is C6H6N4O6.
What is the molecular weight of 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide?
The molecular weight of 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide is 230.03 g/mol.
Where can I buy 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide?
You can request a quote for 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide?
Yes, KEHONG BIO provides custom synthesis services for 4,4-Dinitro-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.