1-(3-bromo-1,2-oxazol-4-yl)ethanone

C5H4BrNO2 — CID 14360706

IUPAC1-(3-bromo-1,2-oxazol-4-yl)ethanone
SMILESCC(=O)c1conc1Br
InChIInChI=1S/C5H4BrNO2/c1-3(8)4-2-9-7-5(4)6/h2H,1H3
InChIKeyDHEMSPYLZBHRLX-UHFFFAOYSA-N
MW190.00 g/mol
LogP1.64
Rot. Bonds1

About 1-(3-bromo-1,2-oxazol-4-yl)ethanone

1-(3-bromo-1,2-oxazol-4-yl)ethanone (PubChem CID 14360706) has the molecular formula C5H4BrNO2 and a molecular weight of 190.00 g/mol. Its IUPAC name is 1-(3-bromo-1,2-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-1,2-oxazol-4-yl)ethanone
PubChem CID14360706
Molecular FormulaC5H4BrNO2
Molecular Weight190.00 g/mol
Exact Mass188.94
IUPAC Name1-(3-bromo-1,2-oxazol-4-yl)ethanone
SMILESCC(=O)c1conc1Br
InChIInChI=1S/C5H4BrNO2/c1-3(8)4-2-9-7-5(4)6/h2H,1H3
InChIKeyDHEMSPYLZBHRLX-UHFFFAOYSA-N
XLogP1.64
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.00
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1,2-oxazol-4-yl)ethanone?
The IUPAC name of 1-(3-bromo-1,2-oxazol-4-yl)ethanone (CID 14360706) is 1-(3-bromo-1,2-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-1,2-oxazol-4-yl)ethanone?
The canonical SMILES for 1-(3-bromo-1,2-oxazol-4-yl)ethanone is CC(=O)c1conc1Br.
What is the InChIKey of 1-(3-bromo-1,2-oxazol-4-yl)ethanone?
The InChIKey is DHEMSPYLZBHRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2/c1-3(8)4-2-9-7-5(4)6/h2H,1H3.
What are the key properties of 1-(3-bromo-1,2-oxazol-4-yl)ethanone?
1-(3-bromo-1,2-oxazol-4-yl)ethanone has a molecular weight of 190.00 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 14360706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).