1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one

C11H14BrNO2 — CID 104798951

IUPAC1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
SMILESCOCCCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-15-4-2-3-11(14)6-9-5-10(12)8-13-7-9/h5,7-8H,2-4,6H2,1H3
InChIKeyNEVHRVFCESXUPJ-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.38
Rot. Bonds6

About 1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one

1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one (PubChem CID 104798951) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
PubChem CID104798951
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
SMILESCOCCCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-15-4-2-3-11(14)6-9-5-10(12)8-13-7-9/h5,7-8H,2-4,6H2,1H3
InChIKeyNEVHRVFCESXUPJ-UHFFFAOYSA-N
XLogP2.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
CID 116550854
1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one
CID 105128936
1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one
CID 104798952
1-(5-bromo-3-pyridinyl)-3-pyridin-4-ylpropan-2-one
CID 104798805
1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one
CID 104798962
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
CID 103455295
4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
CID 116606465
1-(5-bromo-3-pyridinyl)-3-methoxypentan-2-one
CID 116707295
1-(4-chlorophenyl)-5-methoxypentan-2-one
CID 62621697
2-(5-bromo-3-pyridinyl)-1-(4-methoxyphenyl)ethanone
CID 112693818
2-(5-bromo-3-pyridinyl)-1-(6-methoxypyridazin-3-yl)ethanone
CID 103373346

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one (CID 104798951) is 1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one is COCCCC(=O)Cc1cncc(Br)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one?
The InChIKey is NEVHRVFCESXUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-15-4-2-3-11(14)6-9-5-10(12)8-13-7-9/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one?
1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one has a molecular weight of 272.14 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one is sourced from PubChem (CID 104798951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).