2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

C12H9BrClNO3 — CID 113459743

IUPAC2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(Br)ccc2Cl)oc1C(=O)O
InChIInChI=1S/C12H9BrClNO3/c1-2-9-10(12(16)17)18-11(15-9)7-5-6(13)3-4-8(7)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyATRMXKZUYXDKCD-UHFFFAOYSA-N
MW330.57 g/mol
LogP4.02
Rot. Bonds3

About 2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (PubChem CID 113459743) has the molecular formula C12H9BrClNO3 and a molecular weight of 330.57 g/mol. Its IUPAC name is 2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
PubChem CID113459743
Molecular FormulaC12H9BrClNO3
Molecular Weight330.57 g/mol
Exact Mass328.95
IUPAC Name2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(Br)ccc2Cl)oc1C(=O)O
InChIInChI=1S/C12H9BrClNO3/c1-2-9-10(12(16)17)18-11(15-9)7-5-6(13)3-4-8(7)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyATRMXKZUYXDKCD-UHFFFAOYSA-N
XLogP4.02
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (CID 113459743) is 2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is CCc1nc(-c2cc(Br)ccc2Cl)oc1C(=O)O.
What is the InChIKey of 2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is ATRMXKZUYXDKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO3/c1-2-9-10(12(16)17)18-11(15-9)7-5-6(13)3-4-8(7)14/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of 2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 330.57 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 113459743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).