5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid

C12H11NO5 — CID 136998049

IUPAC5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)no2)cc(O)c(O)c1C
InChIInChI=1S/C12H11NO5/c1-5-6(2)11(15)9(14)3-7(5)10-4-8(12(16)17)13-18-10/h3-4,14-15H,1-2H3,(H,16,17)
InChIKeyXWUBSOIRLPIZSU-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.07
Rot. Bonds2

About 5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid

5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 136998049) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID136998049
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)no2)cc(O)c(O)c1C
InChIInChI=1S/C12H11NO5/c1-5-6(2)11(15)9(14)3-7(5)10-4-8(12(16)17)13-18-10/h3-4,14-15H,1-2H3,(H,16,17)
InChIKeyXWUBSOIRLPIZSU-UHFFFAOYSA-N
XLogP2.07
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.07
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-(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-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137017056
5-(3-fluoro-2-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117315177
5-(2,3-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117349990
5-(2-chloro-5-hydroxy-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117427083
5-(4-chloro-2-fluoro-3-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117431805
5-(5-bromo-4-fluoro-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966435
5-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136991948
5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966377
5-(4-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386909
5-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 136968291

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid (CID 136998049) is 5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid is Cc1c(-c2cc(C(=O)O)no2)cc(O)c(O)c1C.
What is the InChIKey of 5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is XWUBSOIRLPIZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-5-6(2)11(15)9(14)3-7(5)10-4-8(12(16)17)13-18-10/h3-4,14-15H,1-2H3,(H,16,17).
What are the key properties of 5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid?
5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 136998049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).