4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C9H7BrFN5O3 — CID 138737795

IUPAC4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C9H7BrFN5O3/c10-5-3-4(1-2-6(5)11)13-8(14-17)7-9(18-12)16-19-15-7/h1-3,17H,12H2,(H,13,14)
InChIKeyXFGSXQYRUQIZNH-UHFFFAOYSA-N
MW332.09 g/mol
LogP1.28
Rot. Bonds3

About 4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 138737795) has the molecular formula C9H7BrFN5O3 and a molecular weight of 332.09 g/mol. Its IUPAC name is 4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID138737795
Molecular FormulaC9H7BrFN5O3
Molecular Weight332.09 g/mol
Exact Mass330.97
IUPAC Name4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C9H7BrFN5O3/c10-5-3-4(1-2-6(5)11)13-8(14-17)7-9(18-12)16-19-15-7/h1-3,17H,12H2,(H,13,14)
InChIKeyXFGSXQYRUQIZNH-UHFFFAOYSA-N
XLogP1.28
TPSA118.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.09
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 138737795) is 4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is NOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is XFGSXQYRUQIZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN5O3/c10-5-3-4(1-2-6(5)11)13-8(14-17)7-9(18-12)16-19-15-7/h1-3,17H,12H2,(H,13,14).
What are the key properties of 4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 332.09 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 138737795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).