2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole

C13H17ClN2O3 — CID 83007863

IUPAC2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole
SMILESCOCCn1c(CCl)nc2cc(OC)c(OC)cc21
InChIInChI=1S/C13H17ClN2O3/c1-17-5-4-16-10-7-12(19-3)11(18-2)6-9(10)15-13(16)8-14/h6-7H,4-5,8H2,1-3H3
InChIKeyXOKUWCAPHSWFDR-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.44
Rot. Bonds6

About 2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole

2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole (PubChem CID 83007863) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole
PubChem CID83007863
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole
SMILESCOCCn1c(CCl)nc2cc(OC)c(OC)cc21
InChIInChI=1S/C13H17ClN2O3/c1-17-5-4-16-10-7-12(19-3)11(18-2)6-9(10)15-13(16)8-14/h6-7H,4-5,8H2,1-3H3
InChIKeyXOKUWCAPHSWFDR-UHFFFAOYSA-N
XLogP2.44
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole (CID 83007863) is 2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole is COCCn1c(CCl)nc2cc(OC)c(OC)cc21.
What is the InChIKey of 2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole?
The InChIKey is XOKUWCAPHSWFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-17-5-4-16-10-7-12(19-3)11(18-2)6-9(10)15-13(16)8-14/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole?
2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole has a molecular weight of 284.74 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole is sourced from PubChem (CID 83007863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).