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

C10H5ClFNO5 — CID 136932487

IUPAC3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)c(O)cc(Cl)c2F)no1
InChIInChI=1S/C10H5ClFNO5/c11-3-1-5(14)9(15)7(8(3)12)4-2-6(10(16)17)18-13-4/h1-2,14-15H,(H,16,17)
InChIKeyZKRIFBXMMJMGSI-UHFFFAOYSA-N
MW273.60 g/mol
LogP2.24
Rot. Bonds2

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

3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 136932487) has the molecular formula C10H5ClFNO5 and a molecular weight of 273.60 g/mol. Its IUPAC name is 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID136932487
Molecular FormulaC10H5ClFNO5
Molecular Weight273.60 g/mol
Exact Mass272.98
IUPAC Name3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)c(O)cc(Cl)c2F)no1
InChIInChI=1S/C10H5ClFNO5/c11-3-1-5(14)9(15)7(8(3)12)4-2-6(10(16)17)18-13-4/h1-2,14-15H,(H,16,17)
InChIKeyZKRIFBXMMJMGSI-UHFFFAOYSA-N
XLogP2.24
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.60
LogP ≤ 52.24
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

3-(2,3,5-trifluoro-6-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136963362
3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136995105
3-(5-chloro-2,3-difluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931933
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991106
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136932431
3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 115112665
3-(3-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991111
3-(3-bromo-6-fluoro-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966422
3-(6-chloro-2-fluoro-3-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117431788
3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991054
3-(3-chloro-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 114453827
3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol
CID 137011505

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid (CID 136932487) is 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2c(O)c(O)cc(Cl)c2F)no1.
What is the InChIKey of 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is ZKRIFBXMMJMGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFNO5/c11-3-1-5(14)9(15)7(8(3)12)4-2-6(10(16)17)18-13-4/h1-2,14-15H,(H,16,17).
What are the key properties of 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 273.60 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136932487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).