2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one

C6H5BrFNO — CID 135317670

IUPAC2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one
SMILESCc1c[nH]c(Br)c(F)c1=O
InChIInChI=1S/C6H5BrFNO/c1-3-2-9-6(7)4(8)5(3)10/h2H,1H3,(H,9,10)
InChIKeyLYXXNCFMEVIGRV-UHFFFAOYSA-N
MW206.01 g/mol
LogP1.58
Rot. Bonds

About 2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one

2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one (PubChem CID 135317670) has the molecular formula C6H5BrFNO and a molecular weight of 206.01 g/mol. Its IUPAC name is 2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one
PubChem CID135317670
Molecular FormulaC6H5BrFNO
Molecular Weight206.01 g/mol
Exact Mass204.95
IUPAC Name2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one
SMILESCc1c[nH]c(Br)c(F)c1=O
InChIInChI=1S/C6H5BrFNO/c1-3-2-9-6(7)4(8)5(3)10/h2H,1H3,(H,9,10)
InChIKeyLYXXNCFMEVIGRV-UHFFFAOYSA-N
XLogP1.58
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.01
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one?
The IUPAC name of 2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one (CID 135317670) is 2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one.
What is the SMILES notation for 2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one?
The canonical SMILES for 2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one is Cc1c[nH]c(Br)c(F)c1=O.
What is the InChIKey of 2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one?
The InChIKey is LYXXNCFMEVIGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrFNO/c1-3-2-9-6(7)4(8)5(3)10/h2H,1H3,(H,9,10).
What are the key properties of 2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one?
2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one has a molecular weight of 206.01 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-5-methyl-1H-pyridin-4-one is sourced from PubChem (CID 135317670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).