5-bromo-1,2-benzoxazole

C7H4BrNO — CID 12003029

IUPAC5-bromo-1,2-benzoxazole
SMILESBrc1ccc2oncc2c1
InChIInChI=1S/C7H4BrNO/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H
InChIKeyXAGKLUNARLSYDT-UHFFFAOYSA-N
MW198.02 g/mol
LogP2.59
Rot. Bonds

About 5-bromo-1,2-benzoxazole

5-bromo-1,2-benzoxazole (PubChem CID 12003029) has the molecular formula C7H4BrNO and a molecular weight of 198.02 g/mol. Its IUPAC name is 5-bromo-1,2-benzoxazole.

Molecular Properties

Compound Name5-bromo-1,2-benzoxazole
PubChem CID12003029
Molecular FormulaC7H4BrNO
Molecular Weight198.02 g/mol
Exact Mass196.95
IUPAC Name5-bromo-1,2-benzoxazole
SMILESBrc1ccc2oncc2c1
InChIInChI=1S/C7H4BrNO/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H
InChIKeyXAGKLUNARLSYDT-UHFFFAOYSA-N
XLogP2.59
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.02
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-1,2-benzoxazole 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-1,2-benzoxazole?
The IUPAC name of 5-bromo-1,2-benzoxazole (CID 12003029) is 5-bromo-1,2-benzoxazole.
What is the SMILES notation for 5-bromo-1,2-benzoxazole?
The canonical SMILES for 5-bromo-1,2-benzoxazole is Brc1ccc2oncc2c1.
What is the InChIKey of 5-bromo-1,2-benzoxazole?
The InChIKey is XAGKLUNARLSYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H.
What are the key properties of 5-bromo-1,2-benzoxazole?
5-bromo-1,2-benzoxazole has a molecular weight of 198.02 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2-benzoxazole is sourced from PubChem (CID 12003029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).