5-iodo-1,2-oxazole-3-carboxylic acid

C4H2INO3 — CID 130892566

IUPAC5-iodo-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(I)on1
InChIInChI=1S/C4H2INO3/c5-3-1-2(4(7)8)6-9-3/h1H,(H,7,8)
InChIKeyQSXFEBIJHCTRAW-UHFFFAOYSA-N
MW238.97 g/mol
LogP0.98
Rot. Bonds1

About 5-iodo-1,2-oxazole-3-carboxylic acid

5-iodo-1,2-oxazole-3-carboxylic acid (PubChem CID 130892566) has the molecular formula C4H2INO3 and a molecular weight of 238.97 g/mol. Its IUPAC name is 5-iodo-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-iodo-1,2-oxazole-3-carboxylic acid
PubChem CID130892566
Molecular FormulaC4H2INO3
Molecular Weight238.97 g/mol
Exact Mass238.91
IUPAC Name5-iodo-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(I)on1
InChIInChI=1S/C4H2INO3/c5-3-1-2(4(7)8)6-9-3/h1H,(H,7,8)
InChIKeyQSXFEBIJHCTRAW-UHFFFAOYSA-N
XLogP0.98
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.97
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-Isoxazolecarboxylic acid
CID 11286453
Ethyl 5-iodo-1,2-oxazole-3-carboxylate
CID 10333172
5-Chloro-1,2-oxazole-3-carboxylic acid
CID 22311430
Methyl 5-iodo-1,2-oxazole-3-carboxylate
CID 132343778
5-Methoxy-1,2-oxazole-3-carboxylic acid
CID 19991631
1,2-Oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162333064
5-Tributylstannyl-1,2-oxazole-3-carboxylic acid
CID 66678282
Formaldehyde;1,2-oxazole-3-carboxylic acid
CID 67075664
1,2-Oxazole-3-carboxylic acid;propan-2-one
CID 68455738
1,2-Oxazole-3-carboxylic acid;hydrochloride
CID 70588898
Chloro 1,2-oxazole-3-carboxylate
CID 89274386
(5-Iodo-1,2-oxazol-3-yl)methanol
CID 135386994

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-iodo-1,2-oxazole-3-carboxylic acid (CID 130892566) is 5-iodo-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-iodo-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-iodo-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(I)on1.
What is the InChIKey of 5-iodo-1,2-oxazole-3-carboxylic acid?
The InChIKey is QSXFEBIJHCTRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2INO3/c5-3-1-2(4(7)8)6-9-3/h1H,(H,7,8).
What are the key properties of 5-iodo-1,2-oxazole-3-carboxylic acid?
5-iodo-1,2-oxazole-3-carboxylic acid has a molecular weight of 238.97 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 130892566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).