2-(4-bromophenyl)-4-ethynyl-1,3-oxazole

C11H6BrNO — CID 57253016

IUPAC2-(4-bromophenyl)-4-ethynyl-1,3-oxazole
SMILESC#Cc1coc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C11H6BrNO/c1-2-10-7-14-11(13-10)8-3-5-9(12)6-4-8/h1,3-7H
InChIKeyVJBGZUADXKCFMU-UHFFFAOYSA-N
MW248.08 g/mol
LogP3.09
Rot. Bonds1

About 2-(4-bromophenyl)-4-ethynyl-1,3-oxazole

2-(4-bromophenyl)-4-ethynyl-1,3-oxazole (PubChem CID 57253016) has the molecular formula C11H6BrNO and a molecular weight of 248.08 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-ethynyl-1,3-oxazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-ethynyl-1,3-oxazole
PubChem CID57253016
Molecular FormulaC11H6BrNO
Molecular Weight248.08 g/mol
Exact Mass246.96
IUPAC Name2-(4-bromophenyl)-4-ethynyl-1,3-oxazole
SMILESC#Cc1coc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C11H6BrNO/c1-2-10-7-14-11(13-10)8-3-5-9(12)6-4-8/h1,3-7H
InChIKeyVJBGZUADXKCFMU-UHFFFAOYSA-N
XLogP3.09
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-ethynyl-1,3-oxazole?
The IUPAC name of 2-(4-bromophenyl)-4-ethynyl-1,3-oxazole (CID 57253016) is 2-(4-bromophenyl)-4-ethynyl-1,3-oxazole.
What is the SMILES notation for 2-(4-bromophenyl)-4-ethynyl-1,3-oxazole?
The canonical SMILES for 2-(4-bromophenyl)-4-ethynyl-1,3-oxazole is C#Cc1coc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-4-ethynyl-1,3-oxazole?
The InChIKey is VJBGZUADXKCFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrNO/c1-2-10-7-14-11(13-10)8-3-5-9(12)6-4-8/h1,3-7H.
What are the key properties of 2-(4-bromophenyl)-4-ethynyl-1,3-oxazole?
2-(4-bromophenyl)-4-ethynyl-1,3-oxazole has a molecular weight of 248.08 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-ethynyl-1,3-oxazole is sourced from PubChem (CID 57253016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).