piperidin-4-yl 2,3,5-triiodobenzoate

C12H12I3NO2 — CID 155784661

IUPACpiperidin-4-yl 2,3,5-triiodobenzoate
SMILESO=C(OC1CCNCC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C12H12I3NO2/c13-7-5-9(11(15)10(14)6-7)12(17)18-8-1-3-16-4-2-8/h5-6,8,16H,1-4H2
InChIKeyRNYPJLVLSDBBAH-UHFFFAOYSA-N
MW582.95 g/mol
LogP3.41
Rot. Bonds2

About piperidin-4-yl 2,3,5-triiodobenzoate

piperidin-4-yl 2,3,5-triiodobenzoate (PubChem CID 155784661) has the molecular formula C12H12I3NO2 and a molecular weight of 582.95 g/mol. Its IUPAC name is piperidin-4-yl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Namepiperidin-4-yl 2,3,5-triiodobenzoate
PubChem CID155784661
Molecular FormulaC12H12I3NO2
Molecular Weight582.95 g/mol
Exact Mass582.80
IUPAC Namepiperidin-4-yl 2,3,5-triiodobenzoate
SMILESO=C(OC1CCNCC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C12H12I3NO2/c13-7-5-9(11(15)10(14)6-7)12(17)18-8-1-3-16-4-2-8/h5-6,8,16H,1-4H2
InChIKeyRNYPJLVLSDBBAH-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.95
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 2,3,5-triiodobenzoate?
The IUPAC name of piperidin-4-yl 2,3,5-triiodobenzoate (CID 155784661) is piperidin-4-yl 2,3,5-triiodobenzoate.
What is the SMILES notation for piperidin-4-yl 2,3,5-triiodobenzoate?
The canonical SMILES for piperidin-4-yl 2,3,5-triiodobenzoate is O=C(OC1CCNCC1)c1cc(I)cc(I)c1I.
What is the InChIKey of piperidin-4-yl 2,3,5-triiodobenzoate?
The InChIKey is RNYPJLVLSDBBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12I3NO2/c13-7-5-9(11(15)10(14)6-7)12(17)18-8-1-3-16-4-2-8/h5-6,8,16H,1-4H2.
What are the key properties of piperidin-4-yl 2,3,5-triiodobenzoate?
piperidin-4-yl 2,3,5-triiodobenzoate has a molecular weight of 582.95 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 2,3,5-triiodobenzoate is sourced from PubChem (CID 155784661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).