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

C8H4BrNO3 — CID 117109891

IUPAC7-bromo-1,2-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1ccc(Br)c2oncc12
InChIInChI=1S/C8H4BrNO3/c9-6-2-1-4(8(11)12)5-3-10-13-7(5)6/h1-3H,(H,11,12)
InChIKeyFRNHYWFOXNUQMM-UHFFFAOYSA-N
MW242.03 g/mol
LogP2.29
Rot. Bonds1

About 7-bromo-1,2-benzoxazole-4-carboxylic acid

7-bromo-1,2-benzoxazole-4-carboxylic acid (PubChem CID 117109891) has the molecular formula C8H4BrNO3 and a molecular weight of 242.03 g/mol. Its IUPAC name is 7-bromo-1,2-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name7-bromo-1,2-benzoxazole-4-carboxylic acid
PubChem CID117109891
Molecular FormulaC8H4BrNO3
Molecular Weight242.03 g/mol
Exact Mass240.94
IUPAC Name7-bromo-1,2-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1ccc(Br)c2oncc12
InChIInChI=1S/C8H4BrNO3/c9-6-2-1-4(8(11)12)5-3-10-13-7(5)6/h1-3H,(H,11,12)
InChIKeyFRNHYWFOXNUQMM-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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,2-benzoxazole-4-carboxylic acid?
The IUPAC name of 7-bromo-1,2-benzoxazole-4-carboxylic acid (CID 117109891) is 7-bromo-1,2-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 7-bromo-1,2-benzoxazole-4-carboxylic acid?
The canonical SMILES for 7-bromo-1,2-benzoxazole-4-carboxylic acid is O=C(O)c1ccc(Br)c2oncc12.
What is the InChIKey of 7-bromo-1,2-benzoxazole-4-carboxylic acid?
The InChIKey is FRNHYWFOXNUQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO3/c9-6-2-1-4(8(11)12)5-3-10-13-7(5)6/h1-3H,(H,11,12).
What are the key properties of 7-bromo-1,2-benzoxazole-4-carboxylic acid?
7-bromo-1,2-benzoxazole-4-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 7-bromo-1,2-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 117109891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).