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

C11H9NO5 — CID 137017056

IUPAC5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)no2)c(O)c1O
InChIInChI=1S/C11H9NO5/c1-5-2-3-6(10(14)9(5)13)8-4-7(11(15)16)12-17-8/h2-4,13-14H,1H3,(H,15,16)
InChIKeyRFWJEAZIRUVXSW-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.76
Rot. Bonds2

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

5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 137017056) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID137017056
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)no2)c(O)c1O
InChIInChI=1S/C11H9NO5/c1-5-2-3-6(10(14)9(5)13)8-4-7(11(15)16)12-17-8/h2-4,13-14H,1H3,(H,15,16)
InChIKeyRFWJEAZIRUVXSW-UHFFFAOYSA-N
XLogP1.76
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.76
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-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966377
5-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117391990
5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117422565
5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136998049
5-(2-methyl-4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117375885
5-(2-chloro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117347933
5-(4-methyl-2-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117375884
5-(4-chloro-2-fluoro-3-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117431805
5-(2,6-difluoro-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117350000
5-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxylic acid
CID 136963380

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid (CID 137017056) is 5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)no2)c(O)c1O.
What is the InChIKey of 5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is RFWJEAZIRUVXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-5-2-3-6(10(14)9(5)13)8-4-7(11(15)16)12-17-8/h2-4,13-14H,1H3,(H,15,16).
What are the key properties of 5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid?
5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 137017056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).