1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole

C16H13BrClIN2 — CID 66081437

IUPAC1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole
SMILESCc1ccc(Br)cc1-n1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C16H13BrClIN2/c1-10-2-3-11(17)8-15(10)21-14-5-4-12(19)9-13(14)20-16(21)6-7-18/h2-5,8-9H,6-7H2,1H3
InChIKeyFMSWZVPHFVXSRB-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.48
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole

1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole (PubChem CID 66081437) has the molecular formula C16H13BrClIN2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole
PubChem CID66081437
Molecular FormulaC16H13BrClIN2
Molecular Weight475.56 g/mol
Exact Mass473.90
IUPAC Name1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole
SMILESCc1ccc(Br)cc1-n1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C16H13BrClIN2/c1-10-2-3-11(17)8-15(10)21-14-5-4-12(19)9-13(14)20-16(21)6-7-18/h2-5,8-9H,6-7H2,1H3
InChIKeyFMSWZVPHFVXSRB-UHFFFAOYSA-N
XLogP5.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.48
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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Related Compounds

1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole
CID 43806442
1-(4-bromo-2-chlorophenyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66081431
1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine
CID 79292378
2-(chloromethyl)-1-(5-chloro-2-methylphenyl)-5-iodobenzimidazole
CID 66081223
5-bromo-2-(2-chloroethyl)-1-(2-iodophenyl)benzimidazole
CID 43666840
5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
CID 43666678
1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 81280861
1-(4-bromo-2-methylphenyl)-5-chloro-2-(2-chloroethyl)benzimidazole
CID 43666812
1-(5-bromo-2-methylphenyl)-2-propylbenzimidazol-5-amine
CID 63495966
6-bromo-1-(5-bromo-2-methylphenyl)-2-(chloromethyl)benzimidazole
CID 65344902
1-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)benzimidazole
CID 43666818
1-(5-bromo-2-methylphenyl)-4-chloro-2-(2-chloroethyl)benzimidazole
CID 104837709

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole (CID 66081437) is 1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole is Cc1ccc(Br)cc1-n1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole?
The InChIKey is FMSWZVPHFVXSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClIN2/c1-10-2-3-11(17)8-15(10)21-14-5-4-12(19)9-13(14)20-16(21)6-7-18/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole?
1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole has a molecular weight of 475.56 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-iodobenzimidazole is sourced from PubChem (CID 66081437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).