(2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine

C9H11ClIN3 — CID 131128323

IUPAC(2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine
SMILESClc1nccc(I)c1[C@H]1CNCCN1
InChIInChI=1S/C9H11ClIN3/c10-9-8(6(11)1-2-14-9)7-5-12-3-4-13-7/h1-2,7,12-13H,3-5H2/t7-/m1/s1
InChIKeyZIHJWEYYNTXZFM-SSDOTTSWSA-N
MW323.57 g/mol
LogP1.57
Rot. Bonds1

About (2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine

(2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine (PubChem CID 131128323) has the molecular formula C9H11ClIN3 and a molecular weight of 323.57 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine
PubChem CID131128323
Molecular FormulaC9H11ClIN3
Molecular Weight323.57 g/mol
Exact Mass322.97
IUPAC Name(2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine
SMILESClc1nccc(I)c1[C@H]1CNCCN1
InChIInChI=1S/C9H11ClIN3/c10-9-8(6(11)1-2-14-9)7-5-12-3-4-13-7/h1-2,7,12-13H,3-5H2/t7-/m1/s1
InChIKeyZIHJWEYYNTXZFM-SSDOTTSWSA-N
XLogP1.57
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine?
The IUPAC name of (2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine (CID 131128323) is (2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine.
What is the SMILES notation for (2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine?
The canonical SMILES for (2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine is Clc1nccc(I)c1[C@H]1CNCCN1.
What is the InChIKey of (2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine?
The InChIKey is ZIHJWEYYNTXZFM-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11ClIN3/c10-9-8(6(11)1-2-14-9)7-5-12-3-4-13-7/h1-2,7,12-13H,3-5H2/t7-/m1/s1.
What are the key properties of (2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine?
(2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine has a molecular weight of 323.57 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-iodo-3-pyridinyl)piperazine is sourced from PubChem (CID 131128323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).