1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole

C15H10ClIN2O2 — CID 66081022

IUPAC1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClIN2O2/c16-7-15-18-11-5-9(17)1-3-12(11)19(15)10-2-4-13-14(6-10)21-8-20-13/h1-6H,7-8H2
InChIKeyLRMMLBKGWNKOAS-UHFFFAOYSA-N
MW412.61 g/mol
LogP4.10
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole

1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole (PubChem CID 66081022) has the molecular formula C15H10ClIN2O2 and a molecular weight of 412.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole
PubChem CID66081022
Molecular FormulaC15H10ClIN2O2
Molecular Weight412.61 g/mol
Exact Mass411.95
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClIN2O2/c16-7-15-18-11-5-9(17)1-3-12(11)19(15)10-2-4-13-14(6-10)21-8-20-13/h1-6H,7-8H2
InChIKeyLRMMLBKGWNKOAS-UHFFFAOYSA-N
XLogP4.10
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(chloromethyl)-1-(3-iodophenyl)benzimidazole
CID 43659702
2-(chloromethyl)-5-fluoro-1-(3-iodophenyl)benzimidazole
CID 43660474
2-(chloromethyl)-1-(2,6-difluoro-3-methylphenyl)-5-iodobenzimidazole
CID 82801034
4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968048
1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine
CID 66099411
2-(chloromethyl)-1-(5-chloro-2-methylphenyl)-5-iodobenzimidazole
CID 66081223
1-(2-bromo-4-chlorophenyl)-2-(chloromethyl)-5-iodobenzimidazole
CID 81274666
2-(chloromethyl)-5-iodo-1-piperidin-1-ylbenzimidazole
CID 83017519
2-(chloromethyl)-5-fluoro-1-(4-fluoro-3-methylphenyl)benzimidazole
CID 63547222
2-(2-chloroethyl)-5-iodo-1-thiophen-3-ylbenzimidazole
CID 66351083
3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]benzonitrile
CID 66080040
2-(chloromethyl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-5-iodobenzimidazole
CID 66093447

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole (CID 66081022) is 1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole is ClCc1nc2cc(I)ccc2n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole?
The InChIKey is LRMMLBKGWNKOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClIN2O2/c16-7-15-18-11-5-9(17)1-3-12(11)19(15)10-2-4-13-14(6-10)21-8-20-13/h1-6H,7-8H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole?
1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole has a molecular weight of 412.61 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole is sourced from PubChem (CID 66081022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).