3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one

C13H17IN2O3 — CID 146336235

IUPAC3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one
SMILESCOC(Cn1c(=O)[nH]c2ccc(C(C)I)cc21)OC
InChIInChI=1S/C13H17IN2O3/c1-8(14)9-4-5-10-11(6-9)16(13(17)15-10)7-12(18-2)19-3/h4-6,8,12H,7H2,1-3H3,(H,15,17)
InChIKeyWTFWIDBGQLJIDS-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.44
Rot. Bonds5

About 3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one

3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one (PubChem CID 146336235) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one
PubChem CID146336235
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one
SMILESCOC(Cn1c(=O)[nH]c2ccc(C(C)I)cc21)OC
InChIInChI=1S/C13H17IN2O3/c1-8(14)9-4-5-10-11(6-9)16(13(17)15-10)7-12(18-2)19-3/h4-6,8,12H,7H2,1-3H3,(H,15,17)
InChIKeyWTFWIDBGQLJIDS-UHFFFAOYSA-N
XLogP2.44
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one (CID 146336235) is 3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one is COC(Cn1c(=O)[nH]c2ccc(C(C)I)cc21)OC.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one?
The InChIKey is WTFWIDBGQLJIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-8(14)9-4-5-10-11(6-9)16(13(17)15-10)7-12(18-2)19-3/h4-6,8,12H,7H2,1-3H3,(H,15,17).
What are the key properties of 3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one?
3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one has a molecular weight of 376.19 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-5-(1-iodoethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 146336235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).