5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole

C14H16Cl2N2O — CID 63361573

IUPAC5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)ccc2n1C1CCCOC1
InChIInChI=1S/C14H16Cl2N2O/c1-9(15)14-17-12-7-10(16)4-5-13(12)18(14)11-3-2-6-19-8-11/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyLXJHSWTWASRCOC-UHFFFAOYSA-N
MW299.20 g/mol
LogP4.34
Rot. Bonds2

About 5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole

5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole (PubChem CID 63361573) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole
PubChem CID63361573
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)ccc2n1C1CCCOC1
InChIInChI=1S/C14H16Cl2N2O/c1-9(15)14-17-12-7-10(16)4-5-13(12)18(14)11-3-2-6-19-8-11/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyLXJHSWTWASRCOC-UHFFFAOYSA-N
XLogP4.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 54.34
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 5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole (CID 63361573) is 5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole is CC(Cl)c1nc2cc(Cl)ccc2n1C1CCCOC1.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole?
The InChIKey is LXJHSWTWASRCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c1-9(15)14-17-12-7-10(16)4-5-13(12)18(14)11-3-2-6-19-8-11/h4-5,7,9,11H,2-3,6,8H2,1H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole?
5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole has a molecular weight of 299.20 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole is sourced from PubChem (CID 63361573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).