2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole

C13H16ClIN2O — CID 66081035

IUPAC2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
SMILESCOCCCn1c(C(C)Cl)nc2cc(I)ccc21
InChIInChI=1S/C13H16ClIN2O/c1-9(14)13-16-11-8-10(15)4-5-12(11)17(13)6-3-7-18-2/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyHVLBBVKGYACFBZ-UHFFFAOYSA-N
MW378.64 g/mol
LogP3.98
Rot. Bonds5

About 2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole

2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole (PubChem CID 66081035) has the molecular formula C13H16ClIN2O and a molecular weight of 378.64 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
PubChem CID66081035
Molecular FormulaC13H16ClIN2O
Molecular Weight378.64 g/mol
Exact Mass378.00
IUPAC Name2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
SMILESCOCCCn1c(C(C)Cl)nc2cc(I)ccc21
InChIInChI=1S/C13H16ClIN2O/c1-9(14)13-16-11-8-10(15)4-5-12(11)17(13)6-3-7-18-2/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyHVLBBVKGYACFBZ-UHFFFAOYSA-N
XLogP3.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.64
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole (CID 66081035) is 2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole is COCCCn1c(C(C)Cl)nc2cc(I)ccc21.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole?
The InChIKey is HVLBBVKGYACFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O/c1-9(14)13-16-11-8-10(15)4-5-12(11)17(13)6-3-7-18-2/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole?
2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole has a molecular weight of 378.64 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole is sourced from PubChem (CID 66081035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).