2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one

C12H14BrNO3 — CID 63106235

IUPAC2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CC(O)C1
InChIInChI=1S/C12H14BrNO3/c1-8(12(16)14-6-10(15)7-14)17-11-4-2-9(13)3-5-11/h2-5,8,10,15H,6-7H2,1H3
InChIKeyLYWKOIDUYGYFKY-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.42
Rot. Bonds3

About 2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one

2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one (PubChem CID 63106235) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one
PubChem CID63106235
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CC(O)C1
InChIInChI=1S/C12H14BrNO3/c1-8(12(16)14-6-10(15)7-14)17-11-4-2-9(13)3-5-11/h2-5,8,10,15H,6-7H2,1H3
InChIKeyLYWKOIDUYGYFKY-UHFFFAOYSA-N
XLogP1.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916938
2-(4-bromophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66261639
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride
CID 120655634
2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 55065748
1-(3-hydroxypyrrolidin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 62916587
1-(3-hydroxypyrrolidin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 55130764
(2R,4R)-1-[2-(4-bromophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000208
2-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119493382
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613300
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one
CID 120749772

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one (CID 63106235) is 2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one is CC(Oc1ccc(Br)cc1)C(=O)N1CC(O)C1.
What is the InChIKey of 2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one?
The InChIKey is LYWKOIDUYGYFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(12(16)14-6-10(15)7-14)17-11-4-2-9(13)3-5-11/h2-5,8,10,15H,6-7H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one?
2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one has a molecular weight of 300.15 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 63106235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).