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

C11H11BrFN5O4 — CID 139339371

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESOCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H11BrFN5O4/c12-7-5-6(1-2-8(7)13)14-10(15-20)9-11(18-22-16-9)17-21-4-3-19/h1-2,5,19-20H,3-4H2,(H,14,15)(H,17,18)
InChIKeyOSWNJZIVGXDZOK-UHFFFAOYSA-N
MW376.14 g/mol
LogP1.36
Rot. Bonds6

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139339371) has the molecular formula C11H11BrFN5O4 and a molecular weight of 376.14 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139339371
Molecular FormulaC11H11BrFN5O4
Molecular Weight376.14 g/mol
Exact Mass375.00
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESOCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H11BrFN5O4/c12-7-5-6(1-2-8(7)13)14-10(15-20)9-11(18-22-16-9)17-21-4-3-19/h1-2,5,19-20H,3-4H2,(H,14,15)(H,17,18)
InChIKeyOSWNJZIVGXDZOK-UHFFFAOYSA-N
XLogP1.36
TPSA125.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.14
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide (CID 139339371) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide is OCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is OSWNJZIVGXDZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN5O4/c12-7-5-6(1-2-8(7)13)14-10(15-20)9-11(18-22-16-9)17-21-4-3-19/h1-2,5,19-20H,3-4H2,(H,14,15)(H,17,18).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 376.14 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139339371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).