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

C12H10BrNO3 — CID 117476922

IUPAC3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCCc1cc(Br)ccc1-c1cc(C(=O)O)on1
InChIInChI=1S/C12H10BrNO3/c1-2-7-5-8(13)3-4-9(7)10-6-11(12(15)16)17-14-10/h3-6H,2H2,1H3,(H,15,16)
InChIKeyNOYRNGVFGKSMSL-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.36
Rot. Bonds3

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

3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117476922) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117476922
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCCc1cc(Br)ccc1-c1cc(C(=O)O)on1
InChIInChI=1S/C12H10BrNO3/c1-2-7-5-8(13)3-4-9(7)10-6-11(12(15)16)17-14-10/h3-6H,2H2,1H3,(H,15,16)
InChIKeyNOYRNGVFGKSMSL-UHFFFAOYSA-N
XLogP3.36
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931124
3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112648
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-(5-ethyl-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117333924
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117496611
3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991054
3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476927
3-(2-chloro-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117386929
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(5-bromo-1H-indol-2-yl)-1,2-oxazole-5-carboxylic acid
CID 136985648
3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998225

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117476922) is 3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid is CCc1cc(Br)ccc1-c1cc(C(=O)O)on1.
What is the InChIKey of 3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is NOYRNGVFGKSMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-2-7-5-8(13)3-4-9(7)10-6-11(12(15)16)17-14-10/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of 3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117476922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).