2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone

C12H14BrNO2 — CID 110007537

IUPAC2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCc1cc(Br)ccc1CC(=O)N1CC(O)C1
InChIInChI=1S/C12H14BrNO2/c1-8-4-10(13)3-2-9(8)5-12(16)14-6-11(15)7-14/h2-4,11,15H,5-7H2,1H3
InChIKeyJKWDJACHHOYHNX-UHFFFAOYSA-N
MW284.15 g/mol
LogP1.50
Rot. Bonds2

About 2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone

2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 110007537) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID110007537
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCc1cc(Br)ccc1CC(=O)N1CC(O)C1
InChIInChI=1S/C12H14BrNO2/c1-8-4-10(13)3-2-9(8)5-12(16)14-6-11(15)7-14/h2-4,11,15H,5-7H2,1H3
InChIKeyJKWDJACHHOYHNX-UHFFFAOYSA-N
XLogP1.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid
CID 120515553
2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 63107174
1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529334
2-(2-bromophenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 112536344
2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone
CID 110008135
2-(4-bromo-2-methylphenyl)-N-cyclopropylacetamide
CID 166638837
1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 120514982
2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029886
1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone
CID 110774438
1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one
CID 58139329
2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 115276974

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone (CID 110007537) is 2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone is Cc1cc(Br)ccc1CC(=O)N1CC(O)C1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is JKWDJACHHOYHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-4-10(13)3-2-9(8)5-12(16)14-6-11(15)7-14/h2-4,11,15H,5-7H2,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 284.15 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 110007537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).