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

C9H11BrClNO2 — CID 112560448

IUPAC5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(CC(O)CCl)c1=O
InChIInChI=1S/C9H11BrClNO2/c1-6-2-7(10)4-12(9(6)14)5-8(13)3-11/h2,4,8,13H,3,5H2,1H3
InChIKeyPBPDEOPWTKBPDK-UHFFFAOYSA-N
MW280.55 g/mol
LogP1.52
Rot. Bonds3

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

5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one (PubChem CID 112560448) has the molecular formula C9H11BrClNO2 and a molecular weight of 280.55 g/mol. Its IUPAC name is 5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one
PubChem CID112560448
Molecular FormulaC9H11BrClNO2
Molecular Weight280.55 g/mol
Exact Mass278.97
IUPAC Name5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(CC(O)CCl)c1=O
InChIInChI=1S/C9H11BrClNO2/c1-6-2-7(10)4-12(9(6)14)5-8(13)3-11/h2,4,8,13H,3,5H2,1H3
InChIKeyPBPDEOPWTKBPDK-UHFFFAOYSA-N
XLogP1.52
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.55
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromo-1-(2-hydroxyethyl)-3-methylpyridin-2-one
CID 79015024
1-(3-Chloro-2-hydroxypropyl)pyridin-2-one
CID 24741265
5-Bromo-1-[2-(2-chloroethoxy)ethyl]-3-methylpyridin-2-one
CID 83130310
5-Bromo-1-(2-hydroxypropyl)-3-methylpyridin-2-one
CID 83133381
5-Bromo-1-(3-hydroxybutan-2-yl)-3-methylpyridin-2-one
CID 83133553
3,5-Dibromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one
CID 104451423
5-Bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one
CID 112560079
1-(3-Chloro-2-hydroxypropyl)-4-methylpyridin-2-one
CID 112560281
1-(3-Chloro-2-hydroxypropyl)-3-methylpyridin-2-one
CID 112560286
5-Bromo-1-(3-bromo-2-hydroxypropyl)-3-methylpyridin-2-one
CID 112560447
3-Bromo-1-(3-chloro-2-hydroxypropyl)pyridin-2-one
CID 114760414

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one?
The IUPAC name of 5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one (CID 112560448) is 5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one.
What is the SMILES notation for 5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one?
The canonical SMILES for 5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one is Cc1cc(Br)cn(CC(O)CCl)c1=O.
What is the InChIKey of 5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one?
The InChIKey is PBPDEOPWTKBPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO2/c1-6-2-7(10)4-12(9(6)14)5-8(13)3-11/h2,4,8,13H,3,5H2,1H3.
What are the key properties of 5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one?
5-bromo-1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one has a molecular weight of 280.55 g/mol, XLogP of 1.52, 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-chloro-2-hydroxypropyl)-3-methylpyridin-2-one is sourced from PubChem (CID 112560448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).