4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole

C14H16Cl2N2O — CID 114106637

IUPAC4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole
SMILESCC1OCCC1Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H16Cl2N2O/c1-9-10(5-6-19-9)8-18-12-4-2-3-11(16)14(12)17-13(18)7-15/h2-4,9-10H,5-8H2,1H3
InChIKeyOTBJLJDRVJPQIC-UHFFFAOYSA-N
MW299.20 g/mol
LogP3.85
Rot. Bonds3

About 4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole

4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole (PubChem CID 114106637) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole
PubChem CID114106637
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole
SMILESCC1OCCC1Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H16Cl2N2O/c1-9-10(5-6-19-9)8-18-12-4-2-3-11(16)14(12)17-13(18)7-15/h2-4,9-10H,5-8H2,1H3
InChIKeyOTBJLJDRVJPQIC-UHFFFAOYSA-N
XLogP3.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole
CID 114106635
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-2-(chloromethyl)benzimidazole
CID 104838143
4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole
CID 104837704
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 104837914
4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414431
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062
4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113459146
4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
CID 104837648
4-chloro-2-(chloromethyl)-1-(3-ethyl-2-methylcyclopentyl)benzimidazole
CID 104838303
4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
CID 104837714
4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 113459143

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole (CID 114106637) is 4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole is CC1OCCC1Cn1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole?
The InChIKey is OTBJLJDRVJPQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c1-9-10(5-6-19-9)8-18-12-4-2-3-11(16)14(12)17-13(18)7-15/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole?
4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole has a molecular weight of 299.20 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole is sourced from PubChem (CID 114106637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).