2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole

C15H12BrIN2O — CID 168555083

IUPAC2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole
SMILESCCOc1c(I)cc(Br)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C15H12BrIN2O/c1-2-20-14-10(7-9(16)8-11(14)17)15-18-12-5-3-4-6-13(12)19-15/h3-8H,2H2,1H3,(H,18,19)
InChIKeyCKRMNQXKKZQBCW-UHFFFAOYSA-N
MW443.08 g/mol
LogP5.00
Rot. Bonds3

About 2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole

2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole (PubChem CID 168555083) has the molecular formula C15H12BrIN2O and a molecular weight of 443.08 g/mol. Its IUPAC name is 2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole
PubChem CID168555083
Molecular FormulaC15H12BrIN2O
Molecular Weight443.08 g/mol
Exact Mass441.92
IUPAC Name2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole
SMILESCCOc1c(I)cc(Br)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C15H12BrIN2O/c1-2-20-14-10(7-9(16)8-11(14)17)15-18-12-5-3-4-6-13(12)19-15/h3-8H,2H2,1H3,(H,18,19)
InChIKeyCKRMNQXKKZQBCW-UHFFFAOYSA-N
XLogP5.00
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.08
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-5-chloro-4-ethoxyphenyl)-1H-benzimidazole
CID 168554522
2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole
CID 168555067
2-(5-bromo-2-iodo-4-methoxyphenyl)-1H-benzimidazole
CID 168555811
2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one
CID 168552575
2-(4-bromo-2-propoxyphenyl)-1H-benzimidazole
CID 168554331
2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole
CID 168555055
2-phenanthren-9-yl-1H-benzimidazole
CID 102492769
bis(2-(1H-benzimidazol-2-yl)-4,6-dibromophenolate);nickel(2+)
CID 139072906
2-(3-ethoxyphenyl)-1H-benzimidazole
CID 19224120
2-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-1H-benzimidazole
CID 168555036
ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate
CID 168554937
ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate
CID 168555033

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole?
The IUPAC name of 2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole (CID 168555083) is 2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole?
The canonical SMILES for 2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole is CCOc1c(I)cc(Br)cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole?
The InChIKey is CKRMNQXKKZQBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrIN2O/c1-2-20-14-10(7-9(16)8-11(14)17)15-18-12-5-3-4-6-13(12)19-15/h3-8H,2H2,1H3,(H,18,19).
What are the key properties of 2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole?
2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole has a molecular weight of 443.08 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-ethoxy-3-iodophenyl)-1H-benzimidazole is sourced from PubChem (CID 168555083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).