4,5-diiodo-1H-benzimidazole-2-carboxylic acid

C8H4I2N2O2 — CID 130895280

IUPAC4,5-diiodo-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(I)c(I)ccc2[nH]1
InChIInChI=1S/C8H4I2N2O2/c9-3-1-2-4-6(5(3)10)12-7(11-4)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKeyVYKZLICUSIXPBN-UHFFFAOYSA-N
MW413.94 g/mol
LogP2.47
Rot. Bonds1

About 4,5-diiodo-1H-benzimidazole-2-carboxylic acid

4,5-diiodo-1H-benzimidazole-2-carboxylic acid (PubChem CID 130895280) has the molecular formula C8H4I2N2O2 and a molecular weight of 413.94 g/mol. Its IUPAC name is 4,5-diiodo-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4,5-diiodo-1H-benzimidazole-2-carboxylic acid
PubChem CID130895280
Molecular FormulaC8H4I2N2O2
Molecular Weight413.94 g/mol
Exact Mass413.84
IUPAC Name4,5-diiodo-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(I)c(I)ccc2[nH]1
InChIInChI=1S/C8H4I2N2O2/c9-3-1-2-4-6(5(3)10)12-7(11-4)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKeyVYKZLICUSIXPBN-UHFFFAOYSA-N
XLogP2.47
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.94
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1H-benzimidazole-2,4-dicarboxylic acid
CID 19759653
4-chloro-5-fluoro-1H-benzimidazole-2-carboxylic acid
CID 177022077
5-bromo-4-fluoro-1H-benzimidazole-2-carboxylic acid
CID 118391328
4-fluoro-1H-benzimidazole-2-carboxylic acid
CID 2723751
4-formyl-1H-benzimidazole-2-carboxylic acid
CID 131169172
4-phosphono-1H-benzimidazole-2-carboxylic acid
CID 19759680
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
4-bromo-6-methyl-1H-benzimidazole-2-carboxylic acid
CID 84635509
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid
CID 19759647
5-methyl-4-(2H-tetrazol-5-ylmethyl)-1H-benzimidazole-2-carboxylic acid
CID 19759717
ethyl 4-iodo-1H-benzimidazole-2-carboxylate
CID 131472468

Frequently Asked Questions

What is the IUPAC name of 4,5-diiodo-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 4,5-diiodo-1H-benzimidazole-2-carboxylic acid (CID 130895280) is 4,5-diiodo-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 4,5-diiodo-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 4,5-diiodo-1H-benzimidazole-2-carboxylic acid is O=C(O)c1nc2c(I)c(I)ccc2[nH]1.
What is the InChIKey of 4,5-diiodo-1H-benzimidazole-2-carboxylic acid?
The InChIKey is VYKZLICUSIXPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4I2N2O2/c9-3-1-2-4-6(5(3)10)12-7(11-4)8(13)14/h1-2H,(H,11,12)(H,13,14).
What are the key properties of 4,5-diiodo-1H-benzimidazole-2-carboxylic acid?
4,5-diiodo-1H-benzimidazole-2-carboxylic acid has a molecular weight of 413.94 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diiodo-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 130895280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).