1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole

C8H5BrI2N2S — CID 130508233

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole
SMILESBrc1ccc(Cn2cnc(I)c2I)s1
InChIInChI=1S/C8H5BrI2N2S/c9-6-2-1-5(14-6)3-13-4-12-7(10)8(13)11/h1-2,4H,3H2
InChIKeyIPXHZZXHWMHLGZ-UHFFFAOYSA-N
MW494.92 g/mol
LogP3.96
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole

1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole (PubChem CID 130508233) has the molecular formula C8H5BrI2N2S and a molecular weight of 494.92 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole
PubChem CID130508233
Molecular FormulaC8H5BrI2N2S
Molecular Weight494.92 g/mol
Exact Mass493.74
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole
SMILESBrc1ccc(Cn2cnc(I)c2I)s1
InChIInChI=1S/C8H5BrI2N2S/c9-6-2-1-5(14-6)3-13-4-12-7(10)8(13)11/h1-2,4H,3H2
InChIKeyIPXHZZXHWMHLGZ-UHFFFAOYSA-N
XLogP3.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.92
LogP ≤ 53.96
H-Bond Donors ≤ 50
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 1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole (CID 130508233) is 1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole is Brc1ccc(Cn2cnc(I)c2I)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole?
The InChIKey is IPXHZZXHWMHLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrI2N2S/c9-6-2-1-5(14-6)3-13-4-12-7(10)8(13)11/h1-2,4H,3H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole?
1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole has a molecular weight of 494.92 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4,5-diiodoimidazole is sourced from PubChem (CID 130508233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).