2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone

C8H10BrNO2 — CID 126621241

IUPAC2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone
SMILESCC(C)c1ocnc1C(=O)CBr
InChIInChI=1S/C8H10BrNO2/c1-5(2)8-7(6(11)3-9)10-4-12-8/h4-5H,3H2,1-2H3
InChIKeyGPLKQXHZUYCXSU-UHFFFAOYSA-N
MW232.08 g/mol
LogP2.38
Rot. Bonds3

About 2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone

2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone (PubChem CID 126621241) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is 2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone
PubChem CID126621241
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Name2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone
SMILESCC(C)c1ocnc1C(=O)CBr
InChIInChI=1S/C8H10BrNO2/c1-5(2)8-7(6(11)3-9)10-4-12-8/h4-5H,3H2,1-2H3
InChIKeyGPLKQXHZUYCXSU-UHFFFAOYSA-N
XLogP2.38
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 52.38
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-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone (CID 126621241) is 2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone is CC(C)c1ocnc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone?
The InChIKey is GPLKQXHZUYCXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2/c1-5(2)8-7(6(11)3-9)10-4-12-8/h4-5H,3H2,1-2H3.
What are the key properties of 2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone?
2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone has a molecular weight of 232.08 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-propan-2-yl-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 126621241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).