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

C11H8BrNO4 — CID 136966298

IUPAC3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)on2)cc(Br)c1O
InChIInChI=1S/C11H8BrNO4/c1-5-2-6(3-7(12)10(5)14)8-4-9(11(15)16)17-13-8/h2-4,14H,1H3,(H,15,16)
InChIKeyYRMLSBKEKFSRJT-UHFFFAOYSA-N
MW298.09 g/mol
LogP2.82
Rot. Bonds2

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

3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 136966298) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID136966298
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Name3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)on2)cc(Br)c1O
InChIInChI=1S/C11H8BrNO4/c1-5-2-6(3-7(12)10(5)14)8-4-9(11(15)16)17-13-8/h2-4,14H,1H3,(H,15,16)
InChIKeyYRMLSBKEKFSRJT-UHFFFAOYSA-N
XLogP2.82
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid
CID 136931965
5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966306
3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117349979
3-(3-hydroxy-4-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375231
3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117488801
3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117380389
3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375835
3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136995105
3-(3-bromo-6-fluoro-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966422
3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476927
3-(3-bromo-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117460495
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid (CID 136966298) is 3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid is Cc1cc(-c2cc(C(=O)O)on2)cc(Br)c1O.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is YRMLSBKEKFSRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c1-5-2-6(3-7(12)10(5)14)8-4-9(11(15)16)17-13-8/h2-4,14H,1H3,(H,15,16).
What are the key properties of 3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 298.09 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136966298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).