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

C17H14ClIN2 — CID 66410408

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1CC1Cc2ccccc21
InChIInChI=1S/C17H14ClIN2/c18-9-17-20-15-8-13(19)5-6-16(15)21(17)10-12-7-11-3-1-2-4-14(11)12/h1-6,8,12H,7,9-10H2
InChIKeyUBEAKIIYNWUEKI-UHFFFAOYSA-N
MW408.67 g/mol
LogP4.72
Rot. Bonds3

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole (PubChem CID 66410408) has the molecular formula C17H14ClIN2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole
PubChem CID66410408
Molecular FormulaC17H14ClIN2
Molecular Weight408.67 g/mol
Exact Mass407.99
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1CC1Cc2ccccc21
InChIInChI=1S/C17H14ClIN2/c18-9-17-20-15-8-13(19)5-6-16(15)21(17)10-12-7-11-3-1-2-4-14(11)12/h1-6,8,12H,7,9-10H2
InChIKeyUBEAKIIYNWUEKI-UHFFFAOYSA-N
XLogP4.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.67
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole
CID 66409975
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-chloroethyl)imidazo[4,5-c]pyridine
CID 79273532
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole
CID 66410407
2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
CID 113479138
2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole
CID 113475683
2-(chloromethyl)-1-[2-(2-fluorophenyl)ethyl]-5-iodobenzimidazole
CID 66080622
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine
CID 115470692
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177416
2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole
CID 107164719

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole (CID 66410408) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole is ClCc1nc2cc(I)ccc2n1CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole?
The InChIKey is UBEAKIIYNWUEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClIN2/c18-9-17-20-15-8-13(19)5-6-16(15)21(17)10-12-7-11-3-1-2-4-14(11)12/h1-6,8,12H,7,9-10H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole has a molecular weight of 408.67 g/mol, XLogP of 4.72, 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)-5-iodobenzimidazole is sourced from PubChem (CID 66410408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).