methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate

C5H4ClIN2O2 — CID 130113609

IUPACmethyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(I)[nH]c1Cl
InChIInChI=1S/C5H4ClIN2O2/c1-11-4(10)2-3(6)9-5(7)8-2/h1H3,(H,8,9)
InChIKeyDLULBYWMXLBHSP-UHFFFAOYSA-N
MW286.46 g/mol
LogP1.45
Rot. Bonds1

About methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate

methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate (PubChem CID 130113609) has the molecular formula C5H4ClIN2O2 and a molecular weight of 286.46 g/mol. Its IUPAC name is methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate
PubChem CID130113609
Molecular FormulaC5H4ClIN2O2
Molecular Weight286.46 g/mol
Exact Mass285.90
IUPAC Namemethyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(I)[nH]c1Cl
InChIInChI=1S/C5H4ClIN2O2/c1-11-4(10)2-3(6)9-5(7)8-2/h1H3,(H,8,9)
InChIKeyDLULBYWMXLBHSP-UHFFFAOYSA-N
XLogP1.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-chloro-2-iodo-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate (CID 130113609) is methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate is COC(=O)c1nc(I)[nH]c1Cl.
What is the InChIKey of methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate?
The InChIKey is DLULBYWMXLBHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClIN2O2/c1-11-4(10)2-3(6)9-5(7)8-2/h1H3,(H,8,9).
What are the key properties of methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate?
methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate has a molecular weight of 286.46 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-iodo-1H-imidazole-4-carboxylate is sourced from PubChem (CID 130113609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).