[3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone

C13H14I3NO2 — CID 43403373

IUPAC[3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone
SMILESO=C(c1cc(I)cc(I)c1I)N1CCCC(CO)C1
InChIInChI=1S/C13H14I3NO2/c14-9-4-10(12(16)11(15)5-9)13(19)17-3-1-2-8(6-17)7-18/h4-5,8,18H,1-3,6-7H2
InChIKeyZXOLYCODVJPMET-UHFFFAOYSA-N
MW596.97 g/mol
LogP3.34
Rot. Bonds2

About [3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone

[3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone (PubChem CID 43403373) has the molecular formula C13H14I3NO2 and a molecular weight of 596.97 g/mol. Its IUPAC name is [3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone
PubChem CID43403373
Molecular FormulaC13H14I3NO2
Molecular Weight596.97 g/mol
Exact Mass596.82
IUPAC Name[3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone
SMILESO=C(c1cc(I)cc(I)c1I)N1CCCC(CO)C1
InChIInChI=1S/C13H14I3NO2/c14-9-4-10(12(16)11(15)5-9)13(19)17-3-1-2-8(6-17)7-18/h4-5,8,18H,1-3,6-7H2
InChIKeyZXOLYCODVJPMET-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.97
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid
CID 81125455
[3-(hydroxymethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 43403148
(2,4-dihydroxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422462
[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732597
(5-amino-2,4-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 102705090
(3,5-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42883607
(4-amino-2-chlorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589993
(3R)-1-(2-hydroxy-3,5-diiodobenzoyl)piperidine-3-carboxylic acid
CID 81119717
[2-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone
CID 110886887
bis[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 151645360
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268
(2-hydroxy-5-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107732049

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone?
The IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone (CID 43403373) is [3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone?
The canonical SMILES for [3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone is O=C(c1cc(I)cc(I)c1I)N1CCCC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone?
The InChIKey is ZXOLYCODVJPMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I3NO2/c14-9-4-10(12(16)11(15)5-9)13(19)17-3-1-2-8(6-17)7-18/h4-5,8,18H,1-3,6-7H2.
What are the key properties of [3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone?
[3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone has a molecular weight of 596.97 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone is sourced from PubChem (CID 43403373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).