2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid

C13H7BrN2O3 — CID 107526450

IUPAC2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(-c3ncccc3Br)oc12
InChIInChI=1S/C13H7BrN2O3/c14-8-4-2-6-15-10(8)12-16-9-5-1-3-7(13(17)18)11(9)19-12/h1-6H,(H,17,18)
InChIKeyLCNNEDSQHZDGBS-UHFFFAOYSA-N
MW319.11 g/mol
LogP3.35
Rot. Bonds2

About 2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid

2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 107526450) has the molecular formula C13H7BrN2O3 and a molecular weight of 319.11 g/mol. Its IUPAC name is 2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID107526450
Molecular FormulaC13H7BrN2O3
Molecular Weight319.11 g/mol
Exact Mass317.96
IUPAC Name2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(-c3ncccc3Br)oc12
InChIInChI=1S/C13H7BrN2O3/c14-8-4-2-6-15-10(8)12-16-9-5-1-3-7(13(17)18)11(9)19-12/h1-6H,(H,17,18)
InChIKeyLCNNEDSQHZDGBS-UHFFFAOYSA-N
XLogP3.35
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid (CID 107526450) is 2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid is O=C(O)c1cccc2nc(-c3ncccc3Br)oc12.
What is the InChIKey of 2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is LCNNEDSQHZDGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O3/c14-8-4-2-6-15-10(8)12-16-9-5-1-3-7(13(17)18)11(9)19-12/h1-6H,(H,17,18).
What are the key properties of 2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid?
2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 319.11 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 107526450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).