methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate

C4H3IN2O3 — CID 122431838

IUPACmethyl 4-iodo-1,2,5-oxadiazole-3-carboxylate
SMILESCOC(=O)c1nonc1I
InChIInChI=1S/C4H3IN2O3/c1-9-4(8)2-3(5)7-10-6-2/h1H3
InChIKeyOGDRUCJYAZEPLP-UHFFFAOYSA-N
MW253.98 g/mol
LogP0.46
Rot. Bonds1

About methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate

methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate (PubChem CID 122431838) has the molecular formula C4H3IN2O3 and a molecular weight of 253.98 g/mol. Its IUPAC name is methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-1,2,5-oxadiazole-3-carboxylate
PubChem CID122431838
Molecular FormulaC4H3IN2O3
Molecular Weight253.98 g/mol
Exact Mass253.92
IUPAC Namemethyl 4-iodo-1,2,5-oxadiazole-3-carboxylate
SMILESCOC(=O)c1nonc1I
InChIInChI=1S/C4H3IN2O3/c1-9-4(8)2-3(5)7-10-6-2/h1H3
InChIKeyOGDRUCJYAZEPLP-UHFFFAOYSA-N
XLogP0.46
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.98
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate?
The IUPAC name of methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate (CID 122431838) is methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate.
What is the SMILES notation for methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate?
The canonical SMILES for methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate is COC(=O)c1nonc1I.
What is the InChIKey of methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate?
The InChIKey is OGDRUCJYAZEPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3IN2O3/c1-9-4(8)2-3(5)7-10-6-2/h1H3.
What are the key properties of methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate?
methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate has a molecular weight of 253.98 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate is sourced from PubChem (CID 122431838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).