4-bromo-1-methyl-5-propan-2-ylpyridin-2-one

C9H12BrNO — CID 177314386

IUPAC4-bromo-1-methyl-5-propan-2-ylpyridin-2-one
SMILESCC(C)c1cn(C)c(=O)cc1Br
InChIInChI=1S/C9H12BrNO/c1-6(2)7-5-11(3)9(12)4-8(7)10/h4-6H,1-3H3
InChIKeyHBGFXHBSWLKPHU-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.27
Rot. Bonds1

About 4-bromo-1-methyl-5-propan-2-ylpyridin-2-one

4-bromo-1-methyl-5-propan-2-ylpyridin-2-one (PubChem CID 177314386) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name4-bromo-1-methyl-5-propan-2-ylpyridin-2-one
PubChem CID177314386
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name4-bromo-1-methyl-5-propan-2-ylpyridin-2-one
SMILESCC(C)c1cn(C)c(=O)cc1Br
InChIInChI=1S/C9H12BrNO/c1-6(2)7-5-11(3)9(12)4-8(7)10/h4-6H,1-3H3
InChIKeyHBGFXHBSWLKPHU-UHFFFAOYSA-N
XLogP2.27
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-propan-2-ylpyridin-2-one?
The IUPAC name of 4-bromo-1-methyl-5-propan-2-ylpyridin-2-one (CID 177314386) is 4-bromo-1-methyl-5-propan-2-ylpyridin-2-one.
What is the SMILES notation for 4-bromo-1-methyl-5-propan-2-ylpyridin-2-one?
The canonical SMILES for 4-bromo-1-methyl-5-propan-2-ylpyridin-2-one is CC(C)c1cn(C)c(=O)cc1Br.
What is the InChIKey of 4-bromo-1-methyl-5-propan-2-ylpyridin-2-one?
The InChIKey is HBGFXHBSWLKPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-6(2)7-5-11(3)9(12)4-8(7)10/h4-6H,1-3H3.
What are the key properties of 4-bromo-1-methyl-5-propan-2-ylpyridin-2-one?
4-bromo-1-methyl-5-propan-2-ylpyridin-2-one has a molecular weight of 230.10 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-propan-2-ylpyridin-2-one is sourced from PubChem (CID 177314386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).