2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone

C12H9BrClNO2 — CID 86674821

IUPAC2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
SMILESCc1oc(-c2ccc(Cl)cc2)nc1C(=O)CBr
InChIInChI=1S/C12H9BrClNO2/c1-7-11(10(16)6-13)15-12(17-7)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
InChIKeyWDRZHURZKPAQTI-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.88
Rot. Bonds3

About 2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone

2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone (PubChem CID 86674821) has the molecular formula C12H9BrClNO2 and a molecular weight of 314.57 g/mol. Its IUPAC name is 2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
PubChem CID86674821
Molecular FormulaC12H9BrClNO2
Molecular Weight314.57 g/mol
Exact Mass312.95
IUPAC Name2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
SMILESCc1oc(-c2ccc(Cl)cc2)nc1C(=O)CBr
InChIInChI=1S/C12H9BrClNO2/c1-7-11(10(16)6-13)15-12(17-7)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
InChIKeyWDRZHURZKPAQTI-UHFFFAOYSA-N
XLogP3.88
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 53.88
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-(4-chlorophenyl)-5-methyl-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-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone (CID 86674821) is 2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone is Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The InChIKey is WDRZHURZKPAQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2/c1-7-11(10(16)6-13)15-12(17-7)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone has a molecular weight of 314.57 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 86674821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).