5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid

C10H5BrFNO5 — CID 136995079

IUPAC5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2c(F)cc(O)c(O)c2Br)on1
InChIInChI=1S/C10H5BrFNO5/c11-8-7(3(12)1-5(14)9(8)15)6-2-4(10(16)17)13-18-6/h1-2,14-15H,(H,16,17)
InChIKeyDSTLRTOHTKWGIQ-UHFFFAOYSA-N
MW318.05 g/mol
LogP2.35
Rot. Bonds2

About 5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid

5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 136995079) has the molecular formula C10H5BrFNO5 and a molecular weight of 318.05 g/mol. Its IUPAC name is 5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID136995079
Molecular FormulaC10H5BrFNO5
Molecular Weight318.05 g/mol
Exact Mass316.93
IUPAC Name5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2c(F)cc(O)c(O)c2Br)on1
InChIInChI=1S/C10H5BrFNO5/c11-8-7(3(12)1-5(14)9(8)15)6-2-4(10(16)17)13-18-6/h1-2,14-15H,(H,16,17)
InChIKeyDSTLRTOHTKWGIQ-UHFFFAOYSA-N
XLogP2.35
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.05
LogP ≤ 52.35
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-(4-bromo-2,3,5,6-tetrafluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 115111261
5-(5-bromo-4-fluoro-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966435
5-(4-bromo-3,5-difluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117488817
5-(2,6-difluoro-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117350000
5-(3-chloro-2-fluoro-6-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136991116
5-(3-chloro-2,5,6-trifluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117445060
5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966377
5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136998049
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-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 136998286
5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 115111205
5-(3-fluoro-5-hydroxy-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117385107

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid (CID 136995079) is 5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2c(F)cc(O)c(O)c2Br)on1.
What is the InChIKey of 5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is DSTLRTOHTKWGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFNO5/c11-8-7(3(12)1-5(14)9(8)15)6-2-4(10(16)17)13-18-6/h1-2,14-15H,(H,16,17).
What are the key properties of 5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid?
5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 318.05 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 136995079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).