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

C5H4BrNO2 — CID 21296129

IUPAC2-bromo-1-(1,2-oxazol-3-yl)ethanone
SMILESO=C(CBr)c1ccon1
InChIInChI=1S/C5H4BrNO2/c6-3-5(8)4-1-2-9-7-4/h1-2H,3H2
InChIKeyLBLQLLDXYAESSQ-UHFFFAOYSA-N
MW190.00 g/mol
LogP1.25
Rot. Bonds2

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

2-bromo-1-(1,2-oxazol-3-yl)ethanone (PubChem CID 21296129) has the molecular formula C5H4BrNO2 and a molecular weight of 190.00 g/mol. Its IUPAC name is 2-bromo-1-(1,2-oxazol-3-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1,2-oxazol-3-yl)ethanone
PubChem CID21296129
Molecular FormulaC5H4BrNO2
Molecular Weight190.00 g/mol
Exact Mass188.94
IUPAC Name2-bromo-1-(1,2-oxazol-3-yl)ethanone
SMILESO=C(CBr)c1ccon1
InChIInChI=1S/C5H4BrNO2/c6-3-5(8)4-1-2-9-7-4/h1-2H,3H2
InChIKeyLBLQLLDXYAESSQ-UHFFFAOYSA-N
XLogP1.25
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.00
LogP ≤ 51.25
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-(1,2-oxazol-3-yl)ethanone?
The IUPAC name of 2-bromo-1-(1,2-oxazol-3-yl)ethanone (CID 21296129) is 2-bromo-1-(1,2-oxazol-3-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(1,2-oxazol-3-yl)ethanone?
The canonical SMILES for 2-bromo-1-(1,2-oxazol-3-yl)ethanone is O=C(CBr)c1ccon1.
What is the InChIKey of 2-bromo-1-(1,2-oxazol-3-yl)ethanone?
The InChIKey is LBLQLLDXYAESSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2/c6-3-5(8)4-1-2-9-7-4/h1-2H,3H2.
What are the key properties of 2-bromo-1-(1,2-oxazol-3-yl)ethanone?
2-bromo-1-(1,2-oxazol-3-yl)ethanone has a molecular weight of 190.00 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,2-oxazol-3-yl)ethanone is sourced from PubChem (CID 21296129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).