5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one

C13H17BrN2O3 — CID 80706988

IUPAC5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one
SMILESCC1(O)CCN(C(=O)Cn2cc(Br)ccc2=O)CC1
InChIInChI=1S/C13H17BrN2O3/c1-13(19)4-6-15(7-5-13)12(18)9-16-8-10(14)2-3-11(16)17/h2-3,8,19H,4-7,9H2,1H3
InChIKeyIOKSKDBIUMHWLW-UHFFFAOYSA-N
MW329.19 g/mol
LogP0.98
Rot. Bonds2

About 5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one

5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one (PubChem CID 80706988) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one
PubChem CID80706988
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one
SMILESCC1(O)CCN(C(=O)Cn2cc(Br)ccc2=O)CC1
InChIInChI=1S/C13H17BrN2O3/c1-13(19)4-6-15(7-5-13)12(18)9-16-8-10(14)2-3-11(16)17/h2-3,8,19H,4-7,9H2,1H3
InChIKeyIOKSKDBIUMHWLW-UHFFFAOYSA-N
XLogP0.98
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one (CID 80706988) is 5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one is CC1(O)CCN(C(=O)Cn2cc(Br)ccc2=O)CC1.
What is the InChIKey of 5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one?
The InChIKey is IOKSKDBIUMHWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(19)4-6-15(7-5-13)12(18)9-16-8-10(14)2-3-11(16)17/h2-3,8,19H,4-7,9H2,1H3.
What are the key properties of 5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one?
5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one has a molecular weight of 329.19 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 80706988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).