(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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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
CID 90708966
(2,5-dioxopyrrolidin-1-yl) 3-(125I)iodobenzoate
CID 15597939
ethyl 3-(125I)iodobenzoate
CID 122674762
(2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate
CID 90904128
(2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate
CID 57230633
5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
CID 90751476
3-(125I)iodo-N-propan-2-yl(125I)benzamide
CID 177469648
(2,5-dihydroxypyrrol-1-yl) phosphanylformate
CID 123415594
(2,5-dihydroxypyrrol-1-yl) 2-methylcyclopropene-1-carboxylate
CID 123633272
piperidin-1-yl 3-hydroxybenzoate
CID 67744425
(2,5-dihydroxypyrrol-1-yl) 4-[methoxy-bis(4-methoxyphenyl)methyl]benzoate
CID 91441562
(2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate
CID 90938997

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).