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

C6H6INO4 — CID 54322694

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-iodoacetate
SMILESO=C(CI)On1c(O)ccc1O
InChIInChI=1S/C6H6INO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h1-2,9-10H,3H2
InChIKeySSTDIYCIWFQPEQ-UHFFFAOYSA-N
MW283.02 g/mol
LogP0.29
Rot. Bonds2

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

(2,5-dihydroxypyrrol-1-yl) 2-iodoacetate (PubChem CID 54322694) has the molecular formula C6H6INO4 and a molecular weight of 283.02 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-iodoacetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-iodoacetate
PubChem CID54322694
Molecular FormulaC6H6INO4
Molecular Weight283.02 g/mol
Exact Mass282.93
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-iodoacetate
SMILESO=C(CI)On1c(O)ccc1O
InChIInChI=1S/C6H6INO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h1-2,9-10H,3H2
InChIKeySSTDIYCIWFQPEQ-UHFFFAOYSA-N
XLogP0.29
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.02
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-iodoacetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-iodoacetate (CID 54322694) is (2,5-dihydroxypyrrol-1-yl) 2-iodoacetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-iodoacetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-iodoacetate is O=C(CI)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-iodoacetate?
The InChIKey is SSTDIYCIWFQPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h1-2,9-10H,3H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-iodoacetate?
(2,5-dihydroxypyrrol-1-yl) 2-iodoacetate has a molecular weight of 283.02 g/mol, XLogP of 0.29, 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) 2-iodoacetate is sourced from PubChem (CID 54322694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).