methyl 2-iodo-3-methylimidazole-4-carboxylate

C6H7IN2O2 — CID 122163820

IUPACmethyl 2-iodo-3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(I)n1C
InChIInChI=1S/C6H7IN2O2/c1-9-4(5(10)11-2)3-8-6(9)7/h3H,1-2H3
InChIKeyQVPTXHKJTWQMBH-UHFFFAOYSA-N
MW266.04 g/mol
LogP0.81
Rot. Bonds1

About methyl 2-iodo-3-methylimidazole-4-carboxylate

methyl 2-iodo-3-methylimidazole-4-carboxylate (PubChem CID 122163820) has the molecular formula C6H7IN2O2 and a molecular weight of 266.04 g/mol. Its IUPAC name is methyl 2-iodo-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-iodo-3-methylimidazole-4-carboxylate
PubChem CID122163820
Molecular FormulaC6H7IN2O2
Molecular Weight266.04 g/mol
Exact Mass265.96
IUPAC Namemethyl 2-iodo-3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(I)n1C
InChIInChI=1S/C6H7IN2O2/c1-9-4(5(10)11-2)3-8-6(9)7/h3H,1-2H3
InChIKeyQVPTXHKJTWQMBH-UHFFFAOYSA-N
XLogP0.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 50.81
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 methyl 2-iodo-3-methylimidazole-4-carboxylate?
The IUPAC name of methyl 2-iodo-3-methylimidazole-4-carboxylate (CID 122163820) is methyl 2-iodo-3-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-iodo-3-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 2-iodo-3-methylimidazole-4-carboxylate is COC(=O)c1cnc(I)n1C.
What is the InChIKey of methyl 2-iodo-3-methylimidazole-4-carboxylate?
The InChIKey is QVPTXHKJTWQMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O2/c1-9-4(5(10)11-2)3-8-6(9)7/h3H,1-2H3.
What are the key properties of methyl 2-iodo-3-methylimidazole-4-carboxylate?
methyl 2-iodo-3-methylimidazole-4-carboxylate has a molecular weight of 266.04 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 122163820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).