N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C15H14BrFN6O5 — CID 139339335

About N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139339335) has the molecular formula C15H14BrFN6O5 and a molecular weight of 457.22 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 139339335
• Molecular Formula: C15H14BrFN6O5
• Molecular Weight: 457.22 g/mol
• Exact Mass: 456.02
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: O=C1CCC(=O)N1CCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C15H14BrFN6O5/c16-9-7-8(1-2-10(9)17)18-14(19-26)13-15(22-28-20-13)21-27-6-5-23-11(24)3-4-12(23)25/h1-2,7,26H,3-6H2,(H,18,19)(H,21,22)
• InChIKey: DKTRCJBWIPBXEY-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 142.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.22
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 139339335) is N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is O=C1CCC(=O)N1CCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is DKTRCJBWIPBXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN6O5/c16-9-7-8(1-2-10(9)17)18-14(19-26)13-15(22-28-20-13)21-27-6-5-23-11(24)3-4-12(23)25/h1-2,7,26H,3-6H2,(H,18,19)(H,21,22).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 457.22 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139339335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).