1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole

C12H11BrIN — CID 130160897

IUPAC1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(I)cc1Br
InChIInChI=1S/C12H11BrIN/c1-8-3-4-9(2)15(8)12-6-5-10(14)7-11(12)13/h3-7H,1-2H3
InChIKeyXXVNXIBNPIXALJ-UHFFFAOYSA-N
MW376.04 g/mol
LogP4.46
Rot. Bonds1

About 1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole

1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole (PubChem CID 130160897) has the molecular formula C12H11BrIN and a molecular weight of 376.04 g/mol. Its IUPAC name is 1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole
PubChem CID130160897
Molecular FormulaC12H11BrIN
Molecular Weight376.04 g/mol
Exact Mass374.91
IUPAC Name1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(I)cc1Br
InChIInChI=1S/C12H11BrIN/c1-8-3-4-9(2)15(8)12-6-5-10(14)7-11(12)13/h3-7H,1-2H3
InChIKeyXXVNXIBNPIXALJ-UHFFFAOYSA-N
XLogP4.46
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.04
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole (CID 130160897) is 1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccc(I)cc1Br.
What is the InChIKey of 1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole?
The InChIKey is XXVNXIBNPIXALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN/c1-8-3-4-9(2)15(8)12-6-5-10(14)7-11(12)13/h3-7H,1-2H3.
What are the key properties of 1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole?
1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole has a molecular weight of 376.04 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-iodophenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 130160897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).