5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide

C8H6BrN3O2 — CID 165450409

IUPAC5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide
SMILESN/C(=N\O)c1nc2cc(Br)ccc2o1
InChIInChI=1S/C8H6BrN3O2/c9-4-1-2-6-5(3-4)11-8(14-6)7(10)12-13/h1-3,13H,(H2,10,12)
InChIKeyFKQZMYSUUNAESE-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.68
Rot. Bonds1

About 5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide

5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide (PubChem CID 165450409) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is 5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide.

Molecular Properties

Compound Name5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide
PubChem CID165450409
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide
SMILESN/C(=N\O)c1nc2cc(Br)ccc2o1
InChIInChI=1S/C8H6BrN3O2/c9-4-1-2-6-5(3-4)11-8(14-6)7(10)12-13/h1-3,13H,(H2,10,12)
InChIKeyFKQZMYSUUNAESE-UHFFFAOYSA-N
XLogP1.68
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide?
The IUPAC name of 5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide (CID 165450409) is 5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide.
What is the SMILES notation for 5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide?
The canonical SMILES for 5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide is N/C(=N\O)c1nc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide?
The InChIKey is FKQZMYSUUNAESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c9-4-1-2-6-5(3-4)11-8(14-6)7(10)12-13/h1-3,13H,(H2,10,12).
What are the key properties of 5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide?
5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide has a molecular weight of 256.06 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide is sourced from PubChem (CID 165450409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).