1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole

C16H13BrClIN2 — CID 107637661

IUPAC1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
SMILESCc1c(Br)cccc1-n1c(C(C)Cl)nc2cc(I)ccc21
InChIInChI=1S/C16H13BrClIN2/c1-9-12(17)4-3-5-14(9)21-15-7-6-11(19)8-13(15)20-16(21)10(2)18/h3-8,10H,1-2H3
InChIKeyFRNLZDYDQBRPSO-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.00
Rot. Bonds2

About 1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole

1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole (PubChem CID 107637661) has the molecular formula C16H13BrClIN2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
PubChem CID107637661
Molecular FormulaC16H13BrClIN2
Molecular Weight475.56 g/mol
Exact Mass473.90
IUPAC Name1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
SMILESCc1c(Br)cccc1-n1c(C(C)Cl)nc2cc(I)ccc21
InChIInChI=1S/C16H13BrClIN2/c1-9-12(17)4-3-5-14(9)21-15-7-6-11(19)8-13(15)20-16(21)10(2)18/h3-8,10H,1-2H3
InChIKeyFRNLZDYDQBRPSO-UHFFFAOYSA-N
XLogP6.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.00
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

2-(1-chloroethyl)-1-(2-chlorophenyl)-5-iodobenzimidazole
CID 66081230
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082217
1-(2-bromophenyl)-5-chloro-2-(1-chloroethyl)benzimidazole
CID 43667170
2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole
CID 107607281
2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole
CID 66081816
5-chloro-2-(1-chloroethyl)-1-(2,6-dibromophenyl)benzimidazole
CID 107601498
1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082034
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-iodophenyl)benzimidazole
CID 66087496
5-bromo-2-(1-chloroethyl)-1-(2,3-dichlorophenyl)benzimidazole
CID 43667186
1-(2-bromo-6-fluorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 107601622
1-(2-bromo-4-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 81280966
1-(2-bromo-5-methylphenyl)-5-chloro-2-(1-chloroethyl)benzimidazole
CID 82747136

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole (CID 107637661) is 1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole is Cc1c(Br)cccc1-n1c(C(C)Cl)nc2cc(I)ccc21.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole?
The InChIKey is FRNLZDYDQBRPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClIN2/c1-9-12(17)4-3-5-14(9)21-15-7-6-11(19)8-13(15)20-16(21)10(2)18/h3-8,10H,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole?
1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole has a molecular weight of 475.56 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-2-(1-chloroethyl)-5-iodobenzimidazole is sourced from PubChem (CID 107637661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).