2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole

C14H17ClN2O — CID 80712856

IUPAC2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
SMILESCc1ccc2nc(C(C)Cl)n(C3CCOC3)c2c1
InChIInChI=1S/C14H17ClN2O/c1-9-3-4-12-13(7-9)17(11-5-6-18-8-11)14(16-12)10(2)15/h3-4,7,10-11H,5-6,8H2,1-2H3
InChIKeyYXIVXCXUMFUHMA-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.61
Rot. Bonds2

About 2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole

2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole (PubChem CID 80712856) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
PubChem CID80712856
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
SMILESCc1ccc2nc(C(C)Cl)n(C3CCOC3)c2c1
InChIInChI=1S/C14H17ClN2O/c1-9-3-4-12-13(7-9)17(11-5-6-18-8-11)14(16-12)10(2)15/h3-4,7,10-11H,5-6,8H2,1-2H3
InChIKeyYXIVXCXUMFUHMA-UHFFFAOYSA-N
XLogP3.61
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.61
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 2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole (CID 80712856) is 2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole is Cc1ccc2nc(C(C)Cl)n(C3CCOC3)c2c1.
What is the InChIKey of 2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole?
The InChIKey is YXIVXCXUMFUHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-9-3-4-12-13(7-9)17(11-5-6-18-8-11)14(16-12)10(2)15/h3-4,7,10-11H,5-6,8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole?
2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole has a molecular weight of 264.76 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole is sourced from PubChem (CID 80712856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).