[2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid

C9H11IN2O6P2 — CID 146202145

IUPAC[2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(Cn1cnc2cc(I)ccc21)P(=O)(O)O
InChIInChI=1S/C9H11IN2O6P2/c10-6-1-2-8-7(3-6)11-5-12(8)4-9(19(13,14)15)20(16,17)18/h1-3,5,9H,4H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyQUFJDRFWDIABEK-UHFFFAOYSA-N
MW432.05 g/mol
LogP1.32
Rot. Bonds4

About [2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid

[2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 146202145) has the molecular formula C9H11IN2O6P2 and a molecular weight of 432.05 g/mol. Its IUPAC name is [2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID146202145
Molecular FormulaC9H11IN2O6P2
Molecular Weight432.05 g/mol
Exact Mass431.91
IUPAC Name[2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(Cn1cnc2cc(I)ccc21)P(=O)(O)O
InChIInChI=1S/C9H11IN2O6P2/c10-6-1-2-8-7(3-6)11-5-12(8)4-9(19(13,14)15)20(16,17)18/h1-3,5,9H,4H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyQUFJDRFWDIABEK-UHFFFAOYSA-N
XLogP1.32
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.05
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid (CID 146202145) is [2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(Cn1cnc2cc(I)ccc21)P(=O)(O)O.
What is the InChIKey of [2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is QUFJDRFWDIABEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O6P2/c10-6-1-2-8-7(3-6)11-5-12(8)4-9(19(13,14)15)20(16,17)18/h1-3,5,9H,4H2,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
[2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 432.05 g/mol, XLogP of 1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-iodobenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 146202145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).