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

C12H9BrClNO2 — CID 46741259

IUPAC2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
SMILESCc1onc(-c2ccc(Cl)cc2)c1C(=O)CBr
InChIInChI=1S/C12H9BrClNO2/c1-7-11(10(16)6-13)12(15-17-7)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
InChIKeyHTWBKCKPMMXWLG-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.88
Rot. Bonds3

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

2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone (PubChem CID 46741259) has the molecular formula C12H9BrClNO2 and a molecular weight of 314.57 g/mol. Its IUPAC name is 2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
PubChem CID46741259
Molecular FormulaC12H9BrClNO2
Molecular Weight314.57 g/mol
Exact Mass312.95
IUPAC Name2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
SMILESCc1onc(-c2ccc(Cl)cc2)c1C(=O)CBr
InChIInChI=1S/C12H9BrClNO2/c1-7-11(10(16)6-13)12(15-17-7)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
InChIKeyHTWBKCKPMMXWLG-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'}

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Related Compounds

2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 46741261
N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-1,2-oxazole-4-carboxamide
CID 46232569
2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 88995965
N-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35702435
5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride
CID 13051603
N-[2-(4-chlorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2078310
N'-[2-(4-chlorophenyl)acetyl]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 29227737
2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 86674821
3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 139632562
3-(4-chlorophenyl)-N-[2-[cyclopentyl(methyl)amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 46975659
3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride
CID 139632551

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone (CID 46741259) is 2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone is Cc1onc(-c2ccc(Cl)cc2)c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
The InChIKey is HTWBKCKPMMXWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2/c1-7-11(10(16)6-13)12(15-17-7)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-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-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 46741259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).