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

C11H14BrNO2 — CID 104798952

IUPAC1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one
SMILESCOCCCC(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C11H14BrNO2/c1-15-6-2-3-11(14)7-10-5-4-9(12)8-13-10/h4-5,8H,2-3,6-7H2,1H3
InChIKeyJSEMEESEDBAQSR-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.38
Rot. Bonds6

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

1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one (PubChem CID 104798952) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one
PubChem CID104798952
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one
SMILESCOCCCC(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C11H14BrNO2/c1-15-6-2-3-11(14)7-10-5-4-9(12)8-13-10/h4-5,8H,2-3,6-7H2,1H3
InChIKeyJSEMEESEDBAQSR-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

1-(5-ethyl-2-pyridinyl)-5-methoxypentan-2-one
CID 79745887
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946
1-(5-bromo-2-pyridinyl)-5-methoxy-4-methylpentan-2-one
CID 105128793
1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one
CID 105128757
1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
CID 115800953
1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
CID 104798951
1-(5-bromo-2-pyridinyl)-4-methylhexan-2-one
CID 115801004
1-(5-bromo-2-pyridinyl)-3-methoxy-3-methylbutan-2-one
CID 104799191
1-(5-bromo-2-pyridinyl)pent-4-en-2-one
CID 116659555
6-bromo-1-(5-bromo-2-pyridinyl)hexan-3-one
CID 106798829
1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one
CID 104798738
1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one
CID 104798819

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one (CID 104798952) is 1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one is COCCCC(=O)Cc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one?
The InChIKey is JSEMEESEDBAQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-15-6-2-3-11(14)7-10-5-4-9(12)8-13-10/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one?
1-(5-bromo-2-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-2-pyridinyl)-5-methoxypentan-2-one is sourced from PubChem (CID 104798952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).