5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole

C15H15Cl3N2O — CID 80716074

IUPAC5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)c(Cl)cc2n1C1CC2CCC1O2
InChIInChI=1S/C15H15Cl3N2O/c1-7(16)15-19-11-5-9(17)10(18)6-12(11)20(15)13-4-8-2-3-14(13)21-8/h5-8,13-14H,2-4H2,1H3
InChIKeyAPAKULSXSCRWRH-UHFFFAOYSA-N
MW345.66 g/mol
LogP5.14
Rot. Bonds2

About 5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole

5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole (PubChem CID 80716074) has the molecular formula C15H15Cl3N2O and a molecular weight of 345.66 g/mol. Its IUPAC name is 5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
PubChem CID80716074
Molecular FormulaC15H15Cl3N2O
Molecular Weight345.66 g/mol
Exact Mass344.02
IUPAC Name5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)c(Cl)cc2n1C1CC2CCC1O2
InChIInChI=1S/C15H15Cl3N2O/c1-7(16)15-19-11-5-9(17)10(18)6-12(11)20(15)13-4-8-2-3-14(13)21-8/h5-8,13-14H,2-4H2,1H3
InChIKeyAPAKULSXSCRWRH-UHFFFAOYSA-N
XLogP5.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.66
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-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

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole?
The IUPAC name of 5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole (CID 80716074) is 5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole is CC(Cl)c1nc2cc(Cl)c(Cl)cc2n1C1CC2CCC1O2.
What is the InChIKey of 5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole?
The InChIKey is APAKULSXSCRWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3N2O/c1-7(16)15-19-11-5-9(17)10(18)6-12(11)20(15)13-4-8-2-3-14(13)21-8/h5-8,13-14H,2-4H2,1H3.
What are the key properties of 5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole?
5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole has a molecular weight of 345.66 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole is sourced from PubChem (CID 80716074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).