4-bromo-1,2-benzoxazole-5-carboxylic acid

C8H4BrNO3 — CID 117109886

IUPAC4-bromo-1,2-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oncc2c1Br
InChIInChI=1S/C8H4BrNO3/c9-7-4(8(11)12)1-2-6-5(7)3-10-13-6/h1-3H,(H,11,12)
InChIKeySWXVJGZETSRCLC-UHFFFAOYSA-N
MW242.03 g/mol
LogP2.29
Rot. Bonds1

About 4-bromo-1,2-benzoxazole-5-carboxylic acid

4-bromo-1,2-benzoxazole-5-carboxylic acid (PubChem CID 117109886) has the molecular formula C8H4BrNO3 and a molecular weight of 242.03 g/mol. Its IUPAC name is 4-bromo-1,2-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1,2-benzoxazole-5-carboxylic acid
PubChem CID117109886
Molecular FormulaC8H4BrNO3
Molecular Weight242.03 g/mol
Exact Mass240.94
IUPAC Name4-bromo-1,2-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oncc2c1Br
InChIInChI=1S/C8H4BrNO3/c9-7-4(8(11)12)1-2-6-5(7)3-10-13-6/h1-3H,(H,11,12)
InChIKeySWXVJGZETSRCLC-UHFFFAOYSA-N
XLogP2.29
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.03
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-1,2-benzoxazole-5-carboxylic acid 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 4-bromo-1,2-benzoxazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1,2-benzoxazole-5-carboxylic acid (CID 117109886) is 4-bromo-1,2-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1,2-benzoxazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1,2-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oncc2c1Br.
What is the InChIKey of 4-bromo-1,2-benzoxazole-5-carboxylic acid?
The InChIKey is SWXVJGZETSRCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO3/c9-7-4(8(11)12)1-2-6-5(7)3-10-13-6/h1-3H,(H,11,12).
What are the key properties of 4-bromo-1,2-benzoxazole-5-carboxylic acid?
4-bromo-1,2-benzoxazole-5-carboxylic acid has a molecular weight of 242.03 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 117109886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).