(2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate

C11H8INO4 — CID 90888627

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate
SMILESO=C(On1c(O)ccc1O)c1cccc([125I])c1
InChIInChI=1S/C11H8INO4/c12-8-3-1-2-7(6-8)11(16)17-13-9(14)4-5-10(13)15/h1-6,14-15H/i12-2
InChIKeyFUMQZEKMCUCNMN-DACUFJSSSA-N
MW343.09 g/mol
LogP1.77
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate

(2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate (PubChem CID 90888627) has the molecular formula C11H8INO4 and a molecular weight of 343.09 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate
PubChem CID90888627
Molecular FormulaC11H8INO4
Molecular Weight343.09 g/mol
Exact Mass342.95
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate
SMILESO=C(On1c(O)ccc1O)c1cccc([125I])c1
InChIInChI=1S/C11H8INO4/c12-8-3-1-2-7(6-8)11(16)17-13-9(14)4-5-10(13)15/h1-6,14-15H/i12-2
InChIKeyFUMQZEKMCUCNMN-DACUFJSSSA-N
XLogP1.77
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.09
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate (CID 90888627) is (2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate is O=C(On1c(O)ccc1O)c1cccc([125I])c1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate?
The InChIKey is FUMQZEKMCUCNMN-DACUFJSSSA-N. The full InChI is InChI=1S/C11H8INO4/c12-8-3-1-2-7(6-8)11(16)17-13-9(14)4-5-10(13)15/h1-6,14-15H/i12-2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate?
(2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate has a molecular weight of 343.09 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate is sourced from PubChem (CID 90888627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).