2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone

C11H8BrNO2 — CID 2735532

IUPAC2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
SMILESO=C(CBr)c1cc(-c2ccccc2)no1
InChIInChI=1S/C11H8BrNO2/c12-7-10(14)11-6-9(13-15-11)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyXTBXGZOVSCTNEC-UHFFFAOYSA-N
MW266.09 g/mol
LogP2.92
Rot. Bonds3

About 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone

2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone (PubChem CID 2735532) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
PubChem CID2735532
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
SMILESO=C(CBr)c1cc(-c2ccccc2)no1
InChIInChI=1S/C11H8BrNO2/c12-7-10(14)11-6-9(13-15-11)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyXTBXGZOVSCTNEC-UHFFFAOYSA-N
XLogP2.92
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone?
The IUPAC name of 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone (CID 2735532) is 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone is O=C(CBr)c1cc(-c2ccccc2)no1.
What is the InChIKey of 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone?
The InChIKey is XTBXGZOVSCTNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c12-7-10(14)11-6-9(13-15-11)8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone?
2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone has a molecular weight of 266.09 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone is sourced from PubChem (CID 2735532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).