methyl 4-iodo-1H-pyrrole-2-carboxylate

C6H6INO2 — CID 11673249

IUPACmethyl 4-iodo-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(I)c[nH]1
InChIInChI=1S/C6H6INO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
InChIKeyKRNGDJYQOKCQCD-UHFFFAOYSA-N
MW251.02 g/mol
LogP1.41
Rot. Bonds1

About methyl 4-iodo-1H-pyrrole-2-carboxylate

methyl 4-iodo-1H-pyrrole-2-carboxylate (PubChem CID 11673249) has the molecular formula C6H6INO2 and a molecular weight of 251.02 g/mol. Its IUPAC name is methyl 4-iodo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-1H-pyrrole-2-carboxylate
PubChem CID11673249
Molecular FormulaC6H6INO2
Molecular Weight251.02 g/mol
Exact Mass250.94
IUPAC Namemethyl 4-iodo-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(I)c[nH]1
InChIInChI=1S/C6H6INO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
InChIKeyKRNGDJYQOKCQCD-UHFFFAOYSA-N
XLogP1.41
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.02
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-iodo-1H-pyrrole-2-carboxylate (CID 11673249) is methyl 4-iodo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-iodo-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-iodo-1H-pyrrole-2-carboxylate is COC(=O)c1cc(I)c[nH]1.
What is the InChIKey of methyl 4-iodo-1H-pyrrole-2-carboxylate?
The InChIKey is KRNGDJYQOKCQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3.
What are the key properties of methyl 4-iodo-1H-pyrrole-2-carboxylate?
methyl 4-iodo-1H-pyrrole-2-carboxylate has a molecular weight of 251.02 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11673249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).