4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine

C12H10Br2N2 — CID 129396706

IUPAC4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine
SMILESBr[C@@H](c1ccncc1)[C@@H](Br)c1ccncc1
InChIInChI=1S/C12H10Br2N2/c13-11(9-1-5-15-6-2-9)12(14)10-3-7-16-8-4-10/h1-8,11-12H/t11-,12-/m0/s1
InChIKeyKFJVAIIMNIZOKG-RYUDHWBXSA-N
MW342.03 g/mol
LogP4.05
Rot. Bonds3

About 4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine

4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine (PubChem CID 129396706) has the molecular formula C12H10Br2N2 and a molecular weight of 342.03 g/mol. Its IUPAC name is 4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine.

Molecular Properties

Compound Name4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine
PubChem CID129396706
Molecular FormulaC12H10Br2N2
Molecular Weight342.03 g/mol
Exact Mass339.92
IUPAC Name4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine
SMILESBr[C@@H](c1ccncc1)[C@@H](Br)c1ccncc1
InChIInChI=1S/C12H10Br2N2/c13-11(9-1-5-15-6-2-9)12(14)10-3-7-16-8-4-10/h1-8,11-12H/t11-,12-/m0/s1
InChIKeyKFJVAIIMNIZOKG-RYUDHWBXSA-N
XLogP4.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.03
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine?
The IUPAC name of 4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine (CID 129396706) is 4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine.
What is the SMILES notation for 4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine?
The canonical SMILES for 4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine is Br[C@@H](c1ccncc1)[C@@H](Br)c1ccncc1.
What is the InChIKey of 4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine?
The InChIKey is KFJVAIIMNIZOKG-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H10Br2N2/c13-11(9-1-5-15-6-2-9)12(14)10-3-7-16-8-4-10/h1-8,11-12H/t11-,12-/m0/s1.
What are the key properties of 4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine?
4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine has a molecular weight of 342.03 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-1,2-dibromo-2-pyridin-4-ylethyl]pyridine is sourced from PubChem (CID 129396706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).