1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole

C17H15ClN2 — CID 66409975

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole
SMILESClCc1nc2ccccc2n1CC1Cc2ccccc21
InChIInChI=1S/C17H15ClN2/c18-10-17-19-15-7-3-4-8-16(15)20(17)11-13-9-12-5-1-2-6-14(12)13/h1-8,13H,9-11H2
InChIKeyPYIIWXYRCCWGCF-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.11
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole (PubChem CID 66409975) has the molecular formula C17H15ClN2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole
PubChem CID66409975
Molecular FormulaC17H15ClN2
Molecular Weight282.77 g/mol
Exact Mass282.09
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole
SMILESClCc1nc2ccccc2n1CC1Cc2ccccc21
InChIInChI=1S/C17H15ClN2/c18-10-17-19-15-7-3-4-8-16(15)20(17)11-13-9-12-5-1-2-6-14(12)13/h1-8,13H,9-11H2
InChIKeyPYIIWXYRCCWGCF-UHFFFAOYSA-N
XLogP4.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole (CID 66409975) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole is ClCc1nc2ccccc2n1CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole?
The InChIKey is PYIIWXYRCCWGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2/c18-10-17-19-15-7-3-4-8-16(15)20(17)11-13-9-12-5-1-2-6-14(12)13/h1-8,13H,9-11H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole has a molecular weight of 282.77 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole is sourced from PubChem (CID 66409975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).