1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone

C6H6INO3 — CID 54545557

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone
SMILESO=C(CI)n1c(O)ccc1O
InChIInChI=1S/C6H6INO3/c7-3-6(11)8-4(9)1-2-5(8)10/h1-2,9-10H,3H2
InChIKeyZGHPIPLNLOETPL-UHFFFAOYSA-N
MW267.02 g/mol
LogP0.97
Rot. Bonds1

About 1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone

1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone (PubChem CID 54545557) has the molecular formula C6H6INO3 and a molecular weight of 267.02 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone
PubChem CID54545557
Molecular FormulaC6H6INO3
Molecular Weight267.02 g/mol
Exact Mass266.94
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone
SMILESO=C(CI)n1c(O)ccc1O
InChIInChI=1S/C6H6INO3/c7-3-6(11)8-4(9)1-2-5(8)10/h1-2,9-10H,3H2
InChIKeyZGHPIPLNLOETPL-UHFFFAOYSA-N
XLogP0.97
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.02
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
N-acetyl-2-hydroxypyrrole
CID 53746513
1-Iodopyrrole-2,5-diol
CID 53748320
1-Chloropyrrole-2,5-diol
CID 53783263
1-Hydroxypyrrole-2,5-diol
CID 53887891
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
2,5-Dihydroxypyrrole-1-carbaldehyde
CID 54249812
(2,5-Dihydroxypyrrol-1-yl) 2-iodoacetate
CID 54322694

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone (CID 54545557) is 1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone is O=C(CI)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone?
The InChIKey is ZGHPIPLNLOETPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO3/c7-3-6(11)8-4(9)1-2-5(8)10/h1-2,9-10H,3H2.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone?
1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone has a molecular weight of 267.02 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)-2-iodoethanone is sourced from PubChem (CID 54545557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).