6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole

C13H14Cl2N2O — CID 113316358

IUPAC6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole
SMILESClCc1nc2ccc(Cl)cc2n1CC1CCOC1
InChIInChI=1S/C13H14Cl2N2O/c14-6-13-16-11-2-1-10(15)5-12(11)17(13)7-9-3-4-18-8-9/h1-2,5,9H,3-4,6-8H2
InChIKeyZTIVEZXADMOJQV-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.46
Rot. Bonds3

About 6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole

6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole (PubChem CID 113316358) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole
PubChem CID113316358
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole
SMILESClCc1nc2ccc(Cl)cc2n1CC1CCOC1
InChIInChI=1S/C13H14Cl2N2O/c14-6-13-16-11-2-1-10(15)5-12(11)17(13)7-9-3-4-18-8-9/h1-2,5,9H,3-4,6-8H2
InChIKeyZTIVEZXADMOJQV-UHFFFAOYSA-N
XLogP3.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.46
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-(oxolan-3-ylmethyl)benzimidazole?
The IUPAC name of 6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole (CID 113316358) is 6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole?
The canonical SMILES for 6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole is ClCc1nc2ccc(Cl)cc2n1CC1CCOC1.
What is the InChIKey of 6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole?
The InChIKey is ZTIVEZXADMOJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c14-6-13-16-11-2-1-10(15)5-12(11)17(13)7-9-3-4-18-8-9/h1-2,5,9H,3-4,6-8H2.
What are the key properties of 6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole?
6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole has a molecular weight of 285.17 g/mol, XLogP of 3.46, 3 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-(oxolan-3-ylmethyl)benzimidazole is sourced from PubChem (CID 113316358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).