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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Related Compounds

methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate
CID 130113609
3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate
CID 163762447
dimethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404197
methyl 4-iodo-1,3-oxazole-5-carboxylate
CID 119081639
methyl 2,5-dichloro-1,3-oxazole-4-carboxylate
CID 83680359
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
dimethyl 2-methyl-1,3-oxazole-4,5-dicarboxylate
CID 104865012
methyl 4-amino-3,6-dichloro-5-iodopyridine-2-carboxylate
CID 90403719
methyl 4-ethenyl-5-methyl-1,2-oxazole-3-carboxylate
CID 152577748
methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 50896490
methyl 4,6-dichloro-3-iodopyridine-2-carboxylate
CID 86668299
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414

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).