3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine

C15H14Br2N2O2 — CID 159059780

IUPAC3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine
SMILESBrc1cnccc1C1CCO1.Brc1cnccc1C1CO1
InChIInChI=1S/C8H8BrNO.C7H6BrNO/c9-7-5-10-3-1-6(7)8-2-4-11-8;8-6-3-9-2-1-5(6)7-4-10-7/h1,3,5,8H,2,4H2;1-3,7H,4H2
InChIKeyJYHTYVASEQMCCG-UHFFFAOYSA-N
MW414.10 g/mol
LogP4.22
Rot. Bonds2

About 3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine

3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine (PubChem CID 159059780) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is 3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine.

Molecular Properties

Compound Name3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine
PubChem CID159059780
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Name3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine
SMILESBrc1cnccc1C1CCO1.Brc1cnccc1C1CO1
InChIInChI=1S/C8H8BrNO.C7H6BrNO/c9-7-5-10-3-1-6(7)8-2-4-11-8;8-6-3-9-2-1-5(6)7-4-10-7/h1,3,5,8H,2,4H2;1-3,7H,4H2
InChIKeyJYHTYVASEQMCCG-UHFFFAOYSA-N
XLogP4.22
TPSA47.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.10
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine?
The IUPAC name of 3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine (CID 159059780) is 3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine.
What is the SMILES notation for 3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine?
The canonical SMILES for 3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine is Brc1cnccc1C1CCO1.Brc1cnccc1C1CO1.
What is the InChIKey of 3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine?
The InChIKey is JYHTYVASEQMCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO.C7H6BrNO/c9-7-5-10-3-1-6(7)8-2-4-11-8;8-6-3-9-2-1-5(6)7-4-10-7/h1,3,5,8H,2,4H2;1-3,7H,4H2.
What are the key properties of 3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine?
3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine has a molecular weight of 414.10 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxetan-2-yl)pyridine;3-bromo-4-(oxiran-2-yl)pyridine is sourced from PubChem (CID 159059780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).