(6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone

C9H9BrN2O2 — CID 103917023

IUPAC(6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1cccc(Br)n1)N1CC(O)C1
InChIInChI=1S/C9H9BrN2O2/c10-8-3-1-2-7(11-8)9(14)12-4-6(13)5-12/h1-3,6,13H,4-5H2
InChIKeyXEZOPICNMYEXGC-UHFFFAOYSA-N
MW257.09 g/mol
LogP0.66
Rot. Bonds1

About (6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone

(6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 103917023) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is (6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name(6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone
PubChem CID103917023
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name(6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1cccc(Br)n1)N1CC(O)C1
InChIInChI=1S/C9H9BrN2O2/c10-8-3-1-2-7(11-8)9(14)12-4-6(13)5-12/h1-3,6,13H,4-5H2
InChIKeyXEZOPICNMYEXGC-UHFFFAOYSA-N
XLogP0.66
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of (6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone (CID 103917023) is (6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for (6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for (6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone is O=C(c1cccc(Br)n1)N1CC(O)C1.
What is the InChIKey of (6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is XEZOPICNMYEXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-8-3-1-2-7(11-8)9(14)12-4-6(13)5-12/h1-3,6,13H,4-5H2.
What are the key properties of (6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone?
(6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 257.09 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 103917023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).