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

C7H8BrNO2 — CID 14076232

IUPAC2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone
SMILESCc1nc(C(=O)CBr)c(C)o1
InChIInChI=1S/C7H8BrNO2/c1-4-7(6(10)3-8)9-5(2)11-4/h3H2,1-2H3
InChIKeyQTGWJHMRJZSAND-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.87
Rot. Bonds2

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

2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone (PubChem CID 14076232) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone
PubChem CID14076232
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Name2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone
SMILESCc1nc(C(=O)CBr)c(C)o1
InChIInChI=1S/C7H8BrNO2/c1-4-7(6(10)3-8)9-5(2)11-4/h3H2,1-2H3
InChIKeyQTGWJHMRJZSAND-UHFFFAOYSA-N
XLogP1.87
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone (CID 14076232) is 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone is Cc1nc(C(=O)CBr)c(C)o1.
What is the InChIKey of 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone?
The InChIKey is QTGWJHMRJZSAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-4-7(6(10)3-8)9-5(2)11-4/h3H2,1-2H3.
What are the key properties of 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone?
2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone has a molecular weight of 218.05 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 14076232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).