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

C11H8BrNO5 — CID 136928752

IUPAC5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)no2)c(O)cc1Br
InChIInChI=1S/C11H8BrNO5/c1-17-10-2-5(8(14)3-6(10)12)9-4-7(11(15)16)13-18-9/h2-4,14H,1H3,(H,15,16)
InChIKeyZBJQXZSSBIKKML-UHFFFAOYSA-N
MW314.09 g/mol
LogP2.52
Rot. Bonds3

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

5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 136928752) has the molecular formula C11H8BrNO5 and a molecular weight of 314.09 g/mol. Its IUPAC name is 5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID136928752
Molecular FormulaC11H8BrNO5
Molecular Weight314.09 g/mol
Exact Mass312.96
IUPAC Name5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)no2)c(O)cc1Br
InChIInChI=1S/C11H8BrNO5/c1-17-10-2-5(8(14)3-6(10)12)9-4-7(11(15)16)13-18-9/h2-4,14H,1H3,(H,15,16)
InChIKeyZBJQXZSSBIKKML-UHFFFAOYSA-N
XLogP2.52
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117470400
5-(5-bromo-4-fluoro-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966435
5-(2-chloro-5-hydroxy-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117427083
5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 16792916
5-(4-fluoro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117345967
5-(4-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386909
5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 82631175
5-(5-tert-butyl-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 93189808
5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966377
5-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1,2-oxazole-3-carboxylic acid
CID 117475829
5-(5-ethoxy-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117473181
5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117496616

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid (CID 136928752) is 5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid is COc1cc(-c2cc(C(=O)O)no2)c(O)cc1Br.
What is the InChIKey of 5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is ZBJQXZSSBIKKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO5/c1-17-10-2-5(8(14)3-6(10)12)9-4-7(11(15)16)13-18-9/h2-4,14H,1H3,(H,15,16).
What are the key properties of 5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid?
5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 314.09 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 136928752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).