5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one

C13H17BrN2O3 — CID 54878741

IUPAC5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
SMILESO=C(Cn1cc(Br)ccc1=O)N1CCC(CO)CC1
InChIInChI=1S/C13H17BrN2O3/c14-11-1-2-12(18)16(7-11)8-13(19)15-5-3-10(9-17)4-6-15/h1-2,7,10,17H,3-6,8-9H2
InChIKeyAGHTXPYMRCWWBH-UHFFFAOYSA-N
MW329.19 g/mol
LogP0.84
Rot. Bonds3

About 5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one

5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one (PubChem CID 54878741) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
PubChem CID54878741
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
SMILESO=C(Cn1cc(Br)ccc1=O)N1CCC(CO)CC1
InChIInChI=1S/C13H17BrN2O3/c14-11-1-2-12(18)16(7-11)8-13(19)15-5-3-10(9-17)4-6-15/h1-2,7,10,17H,3-6,8-9H2
InChIKeyAGHTXPYMRCWWBH-UHFFFAOYSA-N
XLogP0.84
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 50.84
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-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one (CID 54878741) is 5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one is O=C(Cn1cc(Br)ccc1=O)N1CCC(CO)CC1.
What is the InChIKey of 5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one?
The InChIKey is AGHTXPYMRCWWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-11-1-2-12(18)16(7-11)8-13(19)15-5-3-10(9-17)4-6-15/h1-2,7,10,17H,3-6,8-9H2.
What are the key properties of 5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one?
5-bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one has a molecular weight of 329.19 g/mol, XLogP of 0.84, 3 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-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 54878741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).