4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole

C13H14Cl2N2O — CID 104837704

IUPAC4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole
SMILESClCc1nc2c(Cl)cccc2n1C1CCOCC1
InChIInChI=1S/C13H14Cl2N2O/c14-8-12-16-13-10(15)2-1-3-11(13)17(12)9-4-6-18-7-5-9/h1-3,9H,4-8H2
InChIKeyONAXXRIQLNOWOJ-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.78
Rot. Bonds2

About 4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole

4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole (PubChem CID 104837704) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole
PubChem CID104837704
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole
SMILESClCc1nc2c(Cl)cccc2n1C1CCOCC1
InChIInChI=1S/C13H14Cl2N2O/c14-8-12-16-13-10(15)2-1-3-11(13)17(12)9-4-6-18-7-5-9/h1-3,9H,4-8H2
InChIKeyONAXXRIQLNOWOJ-UHFFFAOYSA-N
XLogP3.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(2-chloroethyl)-1-cyclobutylbenzimidazole
CID 104838040
4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837772
4-chloro-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)benzimidazole
CID 104837942
4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one
CID 106187717
4-chloro-2-(chloromethyl)-1-(3-ethyl-2-methylcyclopentyl)benzimidazole
CID 104838303
5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 66111789
4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
CID 114505094
2,4-dichloro-1-cyclobutylbenzimidazole
CID 84800761
2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377904
4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837771
4-chloro-2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole
CID 114106637
2-bromo-4-chloro-1-cyclopentylbenzimidazole
CID 84816196

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole (CID 104837704) is 4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole is ClCc1nc2c(Cl)cccc2n1C1CCOCC1.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole?
The InChIKey is ONAXXRIQLNOWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c14-8-12-16-13-10(15)2-1-3-11(13)17(12)9-4-6-18-7-5-9/h1-3,9H,4-8H2.
What are the key properties of 4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole?
4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole has a molecular weight of 285.17 g/mol, XLogP of 3.78, 2 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-(oxan-4-yl)benzimidazole is sourced from PubChem (CID 104837704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).