4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one

C10H3BrFN5O5 — CID 122596747

About 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one (PubChem CID 122596747) has the molecular formula C10H3BrFN5O5 and a molecular weight of 372.07 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one
• PubChem CID: 122596747
• Molecular Formula: C10H3BrFN5O5
• Molecular Weight: 372.07 g/mol
• Exact Mass: 370.93
• IUPAC Name: 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one
• SMILES: O=c1onc(-c2nonc2[N+](=O)[O-])n1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C10H3BrFN5O5/c11-5-3-4(1-2-6(5)12)16-8(14-21-10(16)18)7-9(17(19)20)15-22-13-7/h1-3H
• InChIKey: RHYOUOZNAPENIN-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 130.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.07
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one?

The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one (CID 122596747) is 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one?

The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one is O=c1onc(-c2nonc2[N+](=O)[O-])n1-c1ccc(F)c(Br)c1.

What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one?

The InChIKey is RHYOUOZNAPENIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrFN5O5/c11-5-3-4(1-2-6(5)12)16-8(14-21-10(16)18)7-9(17(19)20)15-22-13-7/h1-3H.

What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one?

4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one has a molecular weight of 372.07 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 122596747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).