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

C11H11BrFN5O2 — CID 137245067

IUPACN'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H11BrFN5O2/c1-2-14-10-9(17-20-18-10)11(16-19)15-6-3-4-8(13)7(12)5-6/h3-5,19H,2H2,1H3,(H,14,18)(H,15,16)
InChIKeyKUNZKTGDJQRVGH-UHFFFAOYSA-N
MW344.14 g/mol
LogP2.46
Rot. Bonds4

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

N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137245067) has the molecular formula C11H11BrFN5O2 and a molecular weight of 344.14 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137245067
Molecular FormulaC11H11BrFN5O2
Molecular Weight344.14 g/mol
Exact Mass343.01
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H11BrFN5O2/c1-2-14-10-9(17-20-18-10)11(16-19)15-6-3-4-8(13)7(12)5-6/h3-5,19H,2H2,1H3,(H,14,18)(H,15,16)
InChIKeyKUNZKTGDJQRVGH-UHFFFAOYSA-N
XLogP2.46
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137245067) is N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is KUNZKTGDJQRVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN5O2/c1-2-14-10-9(17-20-18-10)11(16-19)15-6-3-4-8(13)7(12)5-6/h3-5,19H,2H2,1H3,(H,14,18)(H,15,16).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 344.14 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137245067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).