5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one

C12H18BrNO3 — CID 75514796

IUPAC5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(CC(O)COC(C)C)c1=O
InChIInChI=1S/C12H18BrNO3/c1-8(2)17-7-11(15)6-14-5-10(13)4-9(3)12(14)16/h4-5,8,11,15H,6-7H2,1-3H3
InChIKeyHSGNQFGLGNHYEG-UHFFFAOYSA-N
MW304.18 g/mol
LogP1.71
Rot. Bonds5

About 5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one

5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one (PubChem CID 75514796) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one
PubChem CID75514796
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(CC(O)COC(C)C)c1=O
InChIInChI=1S/C12H18BrNO3/c1-8(2)17-7-11(15)6-14-5-10(13)4-9(3)12(14)16/h4-5,8,11,15H,6-7H2,1-3H3
InChIKeyHSGNQFGLGNHYEG-UHFFFAOYSA-N
XLogP1.71
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 51.71
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-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one?
The IUPAC name of 5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one (CID 75514796) is 5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one.
What is the SMILES notation for 5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one?
The canonical SMILES for 5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one is Cc1cc(Br)cn(CC(O)COC(C)C)c1=O.
What is the InChIKey of 5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one?
The InChIKey is HSGNQFGLGNHYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-8(2)17-7-11(15)6-14-5-10(13)4-9(3)12(14)16/h4-5,8,11,15H,6-7H2,1-3H3.
What are the key properties of 5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one?
5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one has a molecular weight of 304.18 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one is sourced from PubChem (CID 75514796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).