3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one

C14H15ClIN3O — CID 106259194

IUPAC3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(n2c(CCCl)nc3cc(I)ccc32)C1=O
InChIInChI=1S/C14H15ClIN3O/c1-18-7-5-12(14(18)20)19-11-3-2-9(16)8-10(11)17-13(19)4-6-15/h2-3,8,12H,4-7H2,1H3
InChIKeyJPPQDVKPBIMBKB-UHFFFAOYSA-N
MW403.65 g/mol
LogP2.83
Rot. Bonds3

About 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one

3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 106259194) has the molecular formula C14H15ClIN3O and a molecular weight of 403.65 g/mol. Its IUPAC name is 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
PubChem CID106259194
Molecular FormulaC14H15ClIN3O
Molecular Weight403.65 g/mol
Exact Mass402.99
IUPAC Name3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(n2c(CCCl)nc3cc(I)ccc32)C1=O
InChIInChI=1S/C14H15ClIN3O/c1-18-7-5-12(14(18)20)19-11-3-2-9(16)8-10(11)17-13(19)4-6-15/h2-3,8,12H,4-7H2,1H3
InChIKeyJPPQDVKPBIMBKB-UHFFFAOYSA-N
XLogP2.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile
CID 106259224
3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 106259111
1-methyl-3-(2-propylbenzimidazol-1-yl)pyrrolidin-2-one
CID 116626986
2-(2-chloroethyl)-5-iodo-1-(3-methylcyclobutyl)benzimidazole
CID 113467350
5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one
CID 66080087
3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
CID 106259151
2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
CID 66080253
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
CID 114505099
5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one
CID 64667815
2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole
CID 66081249
5-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
CID 64667410
2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole
CID 43667427

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one (CID 106259194) is 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one is CN1CCC(n2c(CCCl)nc3cc(I)ccc32)C1=O.
What is the InChIKey of 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is JPPQDVKPBIMBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClIN3O/c1-18-7-5-12(14(18)20)19-11-3-2-9(16)8-10(11)17-13(19)4-6-15/h2-3,8,12H,4-7H2,1H3.
What are the key properties of 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 403.65 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106259194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).