1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole

C15H11BrClIN2 — CID 66082217

IUPAC1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C15H11BrClIN2/c1-9(17)15-19-13-8-11(18)4-7-14(13)20(15)12-5-2-10(16)3-6-12/h2-9H,1H3
InChIKeyDKWNNZGAQPYVGJ-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.69
Rot. Bonds2

About 1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole

1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole (PubChem CID 66082217) has the molecular formula C15H11BrClIN2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
PubChem CID66082217
Molecular FormulaC15H11BrClIN2
Molecular Weight461.53 g/mol
Exact Mass459.88
IUPAC Name1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C15H11BrClIN2/c1-9(17)15-19-13-8-11(18)4-7-14(13)20(15)12-5-2-10(16)3-6-12/h2-9H,1H3
InChIKeyDKWNNZGAQPYVGJ-UHFFFAOYSA-N
XLogP5.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole?
The IUPAC name of 1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole (CID 66082217) is 1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole.
What is the SMILES notation for 1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole?
The canonical SMILES for 1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole is CC(Cl)c1nc2cc(I)ccc2n1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole?
The InChIKey is DKWNNZGAQPYVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClIN2/c1-9(17)15-19-13-8-11(18)4-7-14(13)20(15)12-5-2-10(16)3-6-12/h2-9H,1H3.
What are the key properties of 1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole?
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole has a molecular weight of 461.53 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole is sourced from PubChem (CID 66082217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).