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'}

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Related Compounds

2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 4961939
[(2S)-1-(methylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 33135973
2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 46741259
2-(4-chlorophenoxy)ethyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726389
2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110423975
2-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 122175421
2-(4-chlorophenyl)-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid
CID 174624986
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone
CID 95581186
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233003
5-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-oxazole-4-carboxylic acid
CID 98018990
2-bromo-1-[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
CID 19974131
2-(6-bromonaphthalen-2-yl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 115354447

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).