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

C10H6BrNO5 — CID 136966377

IUPAC5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)c(O)c2O)on1
InChIInChI=1S/C10H6BrNO5/c11-5-2-1-4(8(13)9(5)14)7-3-6(10(15)16)12-17-7/h1-3,13-14H,(H,15,16)
InChIKeyKCXHLRBHHUVXAT-UHFFFAOYSA-N
MW300.06 g/mol
LogP2.21
Rot. Bonds2

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

5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 136966377) has the molecular formula C10H6BrNO5 and a molecular weight of 300.06 g/mol. Its IUPAC name is 5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID136966377
Molecular FormulaC10H6BrNO5
Molecular Weight300.06 g/mol
Exact Mass298.94
IUPAC Name5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)c(O)c2O)on1
InChIInChI=1S/C10H6BrNO5/c11-5-2-1-4(8(13)9(5)14)7-3-6(10(15)16)12-17-7/h1-3,13-14H,(H,15,16)
InChIKeyKCXHLRBHHUVXAT-UHFFFAOYSA-N
XLogP2.21
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.06
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137017056
5-(2-hydroxy-3,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137007313
5-(2-bromo-4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117487454
5-(5-bromo-4-fluoro-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966435
5-(3-hydroxy-2,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117337523
5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136928752
5-(5-bromo-2-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117487455
5-(2,3,4-trifluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 83810758
5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136998223
5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 136998286
5-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966306
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-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid (CID 136966377) is 5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(Br)c(O)c2O)on1.
What is the InChIKey of 5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is KCXHLRBHHUVXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO5/c11-5-2-1-4(8(13)9(5)14)7-3-6(10(15)16)12-17-7/h1-3,13-14H,(H,15,16).
What are the key properties of 5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 300.06 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 136966377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).