5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one

C12H11BrN2O2 — CID 171628394

IUPAC5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one
SMILESCn1cc(COc2cccc(Br)n2)ccc1=O
InChIInChI=1S/C12H11BrN2O2/c1-15-7-9(5-6-12(15)16)8-17-11-4-2-3-10(13)14-11/h2-7H,8H2,1H3
InChIKeyYNZLWLSTLOVNES-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.12
Rot. Bonds3

About 5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one

5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one (PubChem CID 171628394) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one
PubChem CID171628394
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one
SMILESCn1cc(COc2cccc(Br)n2)ccc1=O
InChIInChI=1S/C12H11BrN2O2/c1-15-7-9(5-6-12(15)16)8-17-11-4-2-3-10(13)14-11/h2-7H,8H2,1H3
InChIKeyYNZLWLSTLOVNES-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one (CID 171628394) is 5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one is Cn1cc(COc2cccc(Br)n2)ccc1=O.
What is the InChIKey of 5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one?
The InChIKey is YNZLWLSTLOVNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-15-7-9(5-6-12(15)16)8-17-11-4-2-3-10(13)14-11/h2-7H,8H2,1H3.
What are the key properties of 5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one?
5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one has a molecular weight of 295.14 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one is sourced from PubChem (CID 171628394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).