2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone

C12H14BrNO3 — CID 162512328

IUPAC2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone
SMILESO=C(COc1ccnc(Br)c1)C1CCOCC1
InChIInChI=1S/C12H14BrNO3/c13-12-7-10(1-4-14-12)17-8-11(15)9-2-5-16-6-3-9/h1,4,7,9H,2-3,5-6,8H2
InChIKeyNGLAFPPRYGTSSR-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.22
Rot. Bonds4

About 2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone

2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone (PubChem CID 162512328) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone
PubChem CID162512328
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone
SMILESO=C(COc1ccnc(Br)c1)C1CCOCC1
InChIInChI=1S/C12H14BrNO3/c13-12-7-10(1-4-14-12)17-8-11(15)9-2-5-16-6-3-9/h1,4,7,9H,2-3,5-6,8H2
InChIKeyNGLAFPPRYGTSSR-UHFFFAOYSA-N
XLogP2.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-pyridinyl)oxolane-3-carboxamide
CID 130752406
2-(3-iodophenoxy)-1-(oxolan-3-yl)ethanone
CID 104693460
2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
CID 104752208
2-(4-bromophenoxy)-1-cyclohexylethanone
CID 115582228
2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
CID 113449053
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 113442118
1-(oxan-4-yl)-2-pyrimidin-2-ylethanone
CID 116833106
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
6-[2-oxo-2-(oxolan-3-yl)ethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 104693520
2-[4-(oxane-4-carbonylamino)phenoxy]acetic acid
CID 62033736
1-cyclopropyl-2-(3,5-difluorophenoxy)ethanone
CID 63908587
[4-(oxan-4-ylmethoxy)-2-pyridinyl]methanamine
CID 62386915

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone (CID 162512328) is 2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone is O=C(COc1ccnc(Br)c1)C1CCOCC1.
What is the InChIKey of 2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone?
The InChIKey is NGLAFPPRYGTSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-12-7-10(1-4-14-12)17-8-11(15)9-2-5-16-6-3-9/h1,4,7,9H,2-3,5-6,8H2.
What are the key properties of 2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone?
2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone has a molecular weight of 300.15 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-pyridinyl)oxy]-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 162512328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).