1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one

C14H16BrNO3 — CID 62050465

IUPAC1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
SMILESCOc1ccc(C(=O)CN2CCC(=O)CC2)cc1Br
InChIInChI=1S/C14H16BrNO3/c1-19-14-3-2-10(8-12(14)15)13(18)9-16-6-4-11(17)5-7-16/h2-3,8H,4-7,9H2,1H3
InChIKeyFHXGQEQAIXYHDC-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.31
Rot. Bonds4

About 1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one

1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one (PubChem CID 62050465) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
PubChem CID62050465
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
SMILESCOc1ccc(C(=O)CN2CCC(=O)CC2)cc1Br
InChIInChI=1S/C14H16BrNO3/c1-19-14-3-2-10(8-12(14)15)13(18)9-16-6-4-11(17)5-7-16/h2-3,8H,4-7,9H2,1H3
InChIKeyFHXGQEQAIXYHDC-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 43796996
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60680649
1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 63165013
1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634797
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62019352
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764057
2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid
CID 82052341
1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone
CID 104690667

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one?
The IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one (CID 62050465) is 1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one?
The canonical SMILES for 1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one is COc1ccc(C(=O)CN2CCC(=O)CC2)cc1Br.
What is the InChIKey of 1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one?
The InChIKey is FHXGQEQAIXYHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-19-14-3-2-10(8-12(14)15)13(18)9-16-6-4-11(17)5-7-16/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one?
1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one has a molecular weight of 326.19 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one is sourced from PubChem (CID 62050465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).