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

C11H8BrNO4 — CID 136966306

IUPAC5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)no2)cc(Br)c1O
InChIInChI=1S/C11H8BrNO4/c1-5-2-6(3-7(12)10(5)14)9-4-8(11(15)16)13-17-9/h2-4,14H,1H3,(H,15,16)
InChIKeyBVYILSHUUXFXQK-UHFFFAOYSA-N
MW298.09 g/mol
LogP2.82
Rot. Bonds2

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

5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 136966306) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID136966306
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Name5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)no2)cc(Br)c1O
InChIInChI=1S/C11H8BrNO4/c1-5-2-6(3-7(12)10(5)14)9-4-8(11(15)16)13-17-9/h2-4,14H,1H3,(H,15,16)
InChIKeyBVYILSHUUXFXQK-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-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966298
5-(4-bromo-3,5-difluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117488817
5-[4-(difluoromethyl)-3-fluoro-5-methylphenyl]-1,2-oxazole-3-carboxylic acid
CID 117430484
5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966377
5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137017056
5-(3-hydroxy-2,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117337523
5-(2-hydroxy-3,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137007313
5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117467331
5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid
CID 136998296
5-(3-carboxy-5-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117416540
5-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136991948
5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136998049

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid (CID 136966306) is 5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid is Cc1cc(-c2cc(C(=O)O)no2)cc(Br)c1O.
What is the InChIKey of 5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is BVYILSHUUXFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c1-5-2-6(3-7(12)10(5)14)9-4-8(11(15)16)13-17-9/h2-4,14H,1H3,(H,15,16).
What are the key properties of 5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid?
5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-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 5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 136966306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).