3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid

C11H9NO5 — CID 137017039

IUPAC3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(CO)c2O)no1
InChIInChI=1S/C11H9NO5/c13-5-6-2-1-3-7(10(6)14)8-4-9(11(15)16)17-12-8/h1-4,13-14H,5H2,(H,15,16)
InChIKeyPBSONVOFLFYRJA-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.24
Rot. Bonds3

About 3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid

3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 137017039) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID137017039
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(CO)c2O)no1
InChIInChI=1S/C11H9NO5/c13-5-6-2-1-3-7(10(6)14)8-4-9(11(15)16)17-12-8/h1-4,13-14H,5H2,(H,15,16)
InChIKeyPBSONVOFLFYRJA-UHFFFAOYSA-N
XLogP1.24
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-[2-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117411943
3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991054
3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid
CID 104504438
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117331917
3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117435506
3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117361903
3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid
CID 136931967
3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid
CID 136930965
3-(5-bromo-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931124
3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117411899

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 137017039) is 3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2cccc(CO)c2O)no1.
What is the InChIKey of 3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is PBSONVOFLFYRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c13-5-6-2-1-3-7(10(6)14)8-4-9(11(15)16)17-12-8/h1-4,13-14H,5H2,(H,15,16).
What are the key properties of 3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 137017039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).