1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one

C7H8INO3 — CID 90748503

IUPAC1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one
SMILESCC(=O)Cc1cc(O)n(I)c1O
InChIInChI=1S/C7H8INO3/c1-4(10)2-5-3-6(11)9(8)7(5)12/h3,11-12H,2H2,1H3
InChIKeyJJCBHNUTJSZYHK-UHFFFAOYSA-N
MW281.05 g/mol
LogP1.23
Rot. Bonds2

About 1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one

1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one (PubChem CID 90748503) has the molecular formula C7H8INO3 and a molecular weight of 281.05 g/mol. Its IUPAC name is 1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one
PubChem CID90748503
Molecular FormulaC7H8INO3
Molecular Weight281.05 g/mol
Exact Mass280.95
IUPAC Name1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one
SMILESCC(=O)Cc1cc(O)n(I)c1O
InChIInChI=1S/C7H8INO3/c1-4(10)2-5-3-6(11)9(8)7(5)12/h3,11-12H,2H2,1H3
InChIKeyJJCBHNUTJSZYHK-UHFFFAOYSA-N
XLogP1.23
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.05
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one?
The IUPAC name of 1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one (CID 90748503) is 1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one.
What is the SMILES notation for 1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one?
The canonical SMILES for 1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one is CC(=O)Cc1cc(O)n(I)c1O.
What is the InChIKey of 1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one?
The InChIKey is JJCBHNUTJSZYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8INO3/c1-4(10)2-5-3-6(11)9(8)7(5)12/h3,11-12H,2H2,1H3.
What are the key properties of 1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one?
1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one has a molecular weight of 281.05 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxy-1-iodopyrrol-3-yl)propan-2-one is sourced from PubChem (CID 90748503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).