2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole

C16H13Cl2IN2 — CID 107637947

IUPAC2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2-c1ccc(Cl)cc1I
InChIInChI=1S/C16H13Cl2IN2/c1-10-2-4-15-13(8-10)20-16(6-7-17)21(15)14-5-3-11(18)9-12(14)19/h2-5,8-9H,6-7H2,1H3
InChIKeyQBUXIDKMCVKIEV-UHFFFAOYSA-N
MW431.10 g/mol
LogP5.37
Rot. Bonds3

About 2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole

2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole (PubChem CID 107637947) has the molecular formula C16H13Cl2IN2 and a molecular weight of 431.10 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole
PubChem CID107637947
Molecular FormulaC16H13Cl2IN2
Molecular Weight431.10 g/mol
Exact Mass429.95
IUPAC Name2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2-c1ccc(Cl)cc1I
InChIInChI=1S/C16H13Cl2IN2/c1-10-2-4-15-13(8-10)20-16(6-7-17)21(15)14-5-3-11(18)9-12(14)19/h2-5,8-9H,6-7H2,1H3
InChIKeyQBUXIDKMCVKIEV-UHFFFAOYSA-N
XLogP5.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.10
LogP ≤ 55.37
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-(2-chloroethyl)-1-(2-chloro-5-methylphenyl)-5-methylbenzimidazole
CID 107637799
2-(2-chloroethyl)-1-(2-chloro-4-fluorophenyl)-5-methylbenzimidazole
CID 43667403
2-(2-chloroethyl)-1-(2-fluorophenyl)-5-methylbenzimidazole
CID 43666918
5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
CID 43666678
2-(2-chloroethyl)-1-(4-chloro-2-fluorophenyl)-5-iodobenzimidazole
CID 66082431
2-(chloromethyl)-1-(2,5-dichlorophenyl)-5-methylbenzimidazole
CID 43660436
5-chloro-2-(2-chloroethyl)-1-(2-methylphenyl)benzimidazole
CID 43667207
2-(2-chloroethyl)-1-(3-chloro-2-fluorophenyl)-5-methylbenzimidazole
CID 43667253
1-(4-bromo-2-methylphenyl)-5-chloro-2-(2-chloroethyl)benzimidazole
CID 43666812
5-chloro-2-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43666896
1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole
CID 43806442
1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 81280861

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole (CID 107637947) is 2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole is Cc1ccc2c(c1)nc(CCCl)n2-c1ccc(Cl)cc1I.
What is the InChIKey of 2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole?
The InChIKey is QBUXIDKMCVKIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2IN2/c1-10-2-4-15-13(8-10)20-16(6-7-17)21(15)14-5-3-11(18)9-12(14)19/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole?
2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole has a molecular weight of 431.10 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(4-chloro-2-iodophenyl)-5-methylbenzimidazole is sourced from PubChem (CID 107637947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).