ethyl 5-iodo-1,2-oxazole-3-carboxylate

C6H6INO3 — CID 10333172

IUPACethyl 5-iodo-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(I)on1
InChIInChI=1S/C6H6INO3/c1-2-10-6(9)4-3-5(7)11-8-4/h3H,2H2,1H3
InChIKeyVJMQZWNVBFOPTL-UHFFFAOYSA-N
MW267.02 g/mol
LogP1.46
Rot. Bonds2

About ethyl 5-iodo-1,2-oxazole-3-carboxylate

ethyl 5-iodo-1,2-oxazole-3-carboxylate (PubChem CID 10333172) has the molecular formula C6H6INO3 and a molecular weight of 267.02 g/mol. Its IUPAC name is ethyl 5-iodo-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-1,2-oxazole-3-carboxylate
PubChem CID10333172
Molecular FormulaC6H6INO3
Molecular Weight267.02 g/mol
Exact Mass266.94
IUPAC Nameethyl 5-iodo-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(I)on1
InChIInChI=1S/C6H6INO3/c1-2-10-6(9)4-3-5(7)11-8-4/h3H,2H2,1H3
InChIKeyVJMQZWNVBFOPTL-UHFFFAOYSA-N
XLogP1.46
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.02
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-iodo-1,2-oxazole-3-carboxylate (CID 10333172) is ethyl 5-iodo-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-iodo-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-iodo-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(I)on1.
What is the InChIKey of ethyl 5-iodo-1,2-oxazole-3-carboxylate?
The InChIKey is VJMQZWNVBFOPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO3/c1-2-10-6(9)4-3-5(7)11-8-4/h3H,2H2,1H3.
What are the key properties of ethyl 5-iodo-1,2-oxazole-3-carboxylate?
ethyl 5-iodo-1,2-oxazole-3-carboxylate has a molecular weight of 267.02 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 10333172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).