2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole

C13H14ClIN2O — CID 80713559

IUPAC2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1CCOC1
InChIInChI=1S/C13H14ClIN2O/c1-8(14)13-16-11-6-9(15)2-3-12(11)17(13)10-4-5-18-7-10/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyUANWXUXWZOJQPP-UHFFFAOYSA-N
MW376.63 g/mol
LogP3.90
Rot. Bonds2

About 2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole

2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole (PubChem CID 80713559) has the molecular formula C13H14ClIN2O and a molecular weight of 376.63 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
PubChem CID80713559
Molecular FormulaC13H14ClIN2O
Molecular Weight376.63 g/mol
Exact Mass375.98
IUPAC Name2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1CCOC1
InChIInChI=1S/C13H14ClIN2O/c1-8(14)13-16-11-6-9(15)2-3-12(11)17(13)10-4-5-18-7-10/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyUANWXUXWZOJQPP-UHFFFAOYSA-N
XLogP3.90
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 53.90
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-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
CID 66081040
2-(1-chloroethyl)-5,6-difluoro-1-(oxolan-3-yl)benzimidazole
CID 112752147
5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole
CID 63361573
2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80712856
2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole
CID 66080093
2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole
CID 115509654
2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole
CID 66082667
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole
CID 103593446
1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 80713100
5-iodo-1-(oxan-3-yl)benzimidazol-2-amine
CID 66081998
3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one
CID 66081655
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081644

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole (CID 80713559) is 2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole is CC(Cl)c1nc2cc(I)ccc2n1C1CCOC1.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole?
The InChIKey is UANWXUXWZOJQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN2O/c1-8(14)13-16-11-6-9(15)2-3-12(11)17(13)10-4-5-18-7-10/h2-3,6,8,10H,4-5,7H2,1H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole?
2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole has a molecular weight of 376.63 g/mol, XLogP of 3.90, 2 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-(oxolan-3-yl)benzimidazole is sourced from PubChem (CID 80713559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).