6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole

C13H16Cl2N2O — CID 113316386

IUPAC6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole
SMILESCCC(COC)n1c(CCl)nc2ccc(Cl)cc21
InChIInChI=1S/C13H16Cl2N2O/c1-3-10(8-18-2)17-12-6-9(15)4-5-11(12)16-13(17)7-14/h4-6,10H,3,7-8H2,1-2H3
InChIKeyXDXKCIMLXFIFJQ-UHFFFAOYSA-N
MW287.19 g/mol
LogP4.03
Rot. Bonds5

About 6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole

6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole (PubChem CID 113316386) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole
PubChem CID113316386
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole
SMILESCCC(COC)n1c(CCl)nc2ccc(Cl)cc21
InChIInChI=1S/C13H16Cl2N2O/c1-3-10(8-18-2)17-12-6-9(15)4-5-11(12)16-13(17)7-14/h4-6,10H,3,7-8H2,1-2H3
InChIKeyXDXKCIMLXFIFJQ-UHFFFAOYSA-N
XLogP4.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole?
The IUPAC name of 6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole (CID 113316386) is 6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole?
The canonical SMILES for 6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole is CCC(COC)n1c(CCl)nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole?
The InChIKey is XDXKCIMLXFIFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-3-10(8-18-2)17-12-6-9(15)4-5-11(12)16-13(17)7-14/h4-6,10H,3,7-8H2,1-2H3.
What are the key properties of 6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole?
6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole has a molecular weight of 287.19 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole is sourced from PubChem (CID 113316386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).