6-bromo-1-methylpyridin-2-one

C6H6BrNO — CID 817168

IUPAC6-bromo-1-methylpyridin-2-one
SMILESCn1c(Br)cccc1=O
InChIInChI=1S/C6H6BrNO/c1-8-5(7)3-2-4-6(8)9/h2-4H,1H3
InChIKeyPUHNNXVBAOPJPW-UHFFFAOYSA-N
MW188.02 g/mol
LogP1.15
Rot. Bonds

About 6-bromo-1-methylpyridin-2-one

6-bromo-1-methylpyridin-2-one (PubChem CID 817168) has the molecular formula C6H6BrNO and a molecular weight of 188.02 g/mol. Its IUPAC name is 6-bromo-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-bromo-1-methylpyridin-2-one
PubChem CID817168
Molecular FormulaC6H6BrNO
Molecular Weight188.02 g/mol
Exact Mass186.96
IUPAC Name6-bromo-1-methylpyridin-2-one
SMILESCn1c(Br)cccc1=O
InChIInChI=1S/C6H6BrNO/c1-8-5(7)3-2-4-6(8)9/h2-4H,1H3
InChIKeyPUHNNXVBAOPJPW-UHFFFAOYSA-N
XLogP1.15
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.02
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-bromo-1-methylpyridin-2-one?
The IUPAC name of 6-bromo-1-methylpyridin-2-one (CID 817168) is 6-bromo-1-methylpyridin-2-one.
What is the SMILES notation for 6-bromo-1-methylpyridin-2-one?
The canonical SMILES for 6-bromo-1-methylpyridin-2-one is Cn1c(Br)cccc1=O.
What is the InChIKey of 6-bromo-1-methylpyridin-2-one?
The InChIKey is PUHNNXVBAOPJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO/c1-8-5(7)3-2-4-6(8)9/h2-4H,1H3.
What are the key properties of 6-bromo-1-methylpyridin-2-one?
6-bromo-1-methylpyridin-2-one has a molecular weight of 188.02 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methylpyridin-2-one is sourced from PubChem (CID 817168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).