1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole

C15H11BrClIN2 — CID 66081837

IUPAC1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1Cc1cccc(Br)c1
InChIInChI=1S/C15H11BrClIN2/c16-11-3-1-2-10(6-11)9-20-14-5-4-12(18)7-13(14)19-15(20)8-17/h1-7H,8-9H2
InChIKeyVJBILSSGZLAEJX-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.19
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole

1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole (PubChem CID 66081837) has the molecular formula C15H11BrClIN2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
PubChem CID66081837
Molecular FormulaC15H11BrClIN2
Molecular Weight461.53 g/mol
Exact Mass459.88
IUPAC Name1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1Cc1cccc(Br)c1
InChIInChI=1S/C15H11BrClIN2/c16-11-3-1-2-10(6-11)9-20-14-5-4-12(18)7-13(14)19-15(20)8-17/h1-7H,8-9H2
InChIKeyVJBILSSGZLAEJX-UHFFFAOYSA-N
XLogP5.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.19
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-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
CID 66082262
2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 66081463
5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole
CID 63547204
3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177416
1-[(3-bromophenyl)methyl]-2-propylbenzimidazole
CID 115569313
2-(chloromethyl)-6-fluoro-1-[(3-fluorophenyl)methyl]-5-iodobenzimidazole
CID 66100212
5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole
CID 61029065
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 63545927

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole (CID 66081837) is 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole is ClCc1nc2cc(I)ccc2n1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole?
The InChIKey is VJBILSSGZLAEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClIN2/c16-11-3-1-2-10(6-11)9-20-14-5-4-12(18)7-13(14)19-15(20)8-17/h1-7H,8-9H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole?
1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole has a molecular weight of 461.53 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole is sourced from PubChem (CID 66081837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).