5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one

C9H11Br2NO2 — CID 112560447

IUPAC5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(CC(O)CBr)c1=O
InChIInChI=1S/C9H11Br2NO2/c1-6-2-7(11)4-12(9(6)14)5-8(13)3-10/h2,4,8,13H,3,5H2,1H3
InChIKeyXDXKMOZYVWFALJ-UHFFFAOYSA-N
MW325.00 g/mol
LogP1.68
Rot. Bonds3

About 5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one

5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one (PubChem CID 112560447) has the molecular formula C9H11Br2NO2 and a molecular weight of 325.00 g/mol. Its IUPAC name is 5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one
PubChem CID112560447
Molecular FormulaC9H11Br2NO2
Molecular Weight325.00 g/mol
Exact Mass322.92
IUPAC Name5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(CC(O)CBr)c1=O
InChIInChI=1S/C9H11Br2NO2/c1-6-2-7(11)4-12(9(6)14)5-8(13)3-10/h2,4,8,13H,3,5H2,1H3
InChIKeyXDXKMOZYVWFALJ-UHFFFAOYSA-N
XLogP1.68
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.00
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-1-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpyridin-2-one
CID 75514796
1-(3-Bromo-2-hydroxypropyl)-5-fluoropyridin-2-one
CID 130878196
5-Bromo-1-(2-hydroxypropyl)pyridin-2-one
CID 60884691
5-Bromo-1-(2-hydroxyethyl)-3-methylpyridin-2-one
CID 79015024
5-Bromo-1-(3-hydroxypropyl)-3-methylpyridin-2-one
CID 79015086
5-Bromo-1-(2-hydroxy-2-methylpropyl)-3-methylpyridin-2-one
CID 137464609
1-(2-Hydroxypropyl)-3-methylpyridin-2-one
CID 63172831
5-Bromo-1-(3-hydroxybutan-2-yl)pyridin-2-one
CID 80070912
5-Bromo-1-(2-hydroxyethyl)-4-methylpyridin-2-one
CID 82147124
1-(3-Amino-2-hydroxypropyl)-5-bromo-3-methylpyridin-2-one
CID 83131218
5-Bromo-1-[2-hydroxy-3-(methylamino)propyl]-3-methylpyridin-2-one
CID 83131315
5-Bromo-1-(2-hydroxypropyl)-3-methylpyridin-2-one
CID 83133381

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one?
The IUPAC name of 5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one (CID 112560447) is 5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one.
What is the SMILES notation for 5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one?
The canonical SMILES for 5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one is Cc1cc(Br)cn(CC(O)CBr)c1=O.
What is the InChIKey of 5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one?
The InChIKey is XDXKMOZYVWFALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2NO2/c1-6-2-7(11)4-12(9(6)14)5-8(13)3-10/h2,4,8,13H,3,5H2,1H3.
What are the key properties of 5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one?
5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one has a molecular weight of 325.00 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one is sourced from PubChem (CID 112560447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).