3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid

C10H6ClNO5 — CID 136991054

IUPAC3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)c(O)c2O)no1
InChIInChI=1S/C10H6ClNO5/c11-5-2-1-4(8(13)9(5)14)6-3-7(10(15)16)17-12-6/h1-3,13-14H,(H,15,16)
InChIKeyNONOYMAGJSMGFX-UHFFFAOYSA-N
MW255.61 g/mol
LogP2.10
Rot. Bonds2

About 3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid

3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 136991054) has the molecular formula C10H6ClNO5 and a molecular weight of 255.61 g/mol. Its IUPAC name is 3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID136991054
Molecular FormulaC10H6ClNO5
Molecular Weight255.61 g/mol
Exact Mass254.99
IUPAC Name3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)c(O)c2O)no1
InChIInChI=1S/C10H6ClNO5/c11-5-2-1-4(8(13)9(5)14)6-3-7(10(15)16)17-12-6/h1-3,13-14H,(H,15,16)
InChIKeyNONOYMAGJSMGFX-UHFFFAOYSA-N
XLogP2.10
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.61
LogP ≤ 52.10
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-chloro-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117386929
3-(5-chloro-2,3-difluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931933
3-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117391975
3-(3-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991111
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991106
3-(6-chloro-2,3-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117382472
3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid
CID 136931967
3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 137017039
3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid
CID 136928630
3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 136928620
3-(5-bromo-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931124

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid (CID 136991054) is 3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(Cl)c(O)c2O)no1.
What is the InChIKey of 3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is NONOYMAGJSMGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO5/c11-5-2-1-4(8(13)9(5)14)6-3-7(10(15)16)17-12-6/h1-3,13-14H,(H,15,16).
What are the key properties of 3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid?
3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 255.61 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136991054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).