1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one

C13H16BrNO — CID 103458923

IUPAC1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one
SMILESCCC(=CC(=O)Cc1ccc(Br)cn1)CC
InChIInChI=1S/C13H16BrNO/c1-3-10(4-2)7-13(16)8-12-6-5-11(14)9-15-12/h5-7,9H,3-4,8H2,1-2H3
InChIKeyVJPZVJVQZMWAIH-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.70
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one

1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one (PubChem CID 103458923) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one
PubChem CID103458923
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one
SMILESCCC(=CC(=O)Cc1ccc(Br)cn1)CC
InChIInChI=1S/C13H16BrNO/c1-3-10(4-2)7-13(16)8-12-6-5-11(14)9-15-12/h5-7,9H,3-4,8H2,1-2H3
InChIKeyVJPZVJVQZMWAIH-UHFFFAOYSA-N
XLogP3.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one
CID 115801075
1-(5-bromo-2-pyridinyl)-4-methylhexan-2-one
CID 115801004
1-(5-bromo-2-pyridinyl)pent-4-en-2-one
CID 116659555
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946
1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
CID 115800953
1-(5-bromo-2-pyridinyl)-3-methoxy-3-methylbutan-2-one
CID 104799191
2-(5-bromo-2-pyridinyl)-1-(5-bromo-3-pyridinyl)ethanone
CID 104799249
2-(5-bromo-2-pyridinyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106847844
3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one
CID 116556867
1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one
CID 115800900
4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733
5-(5-bromo-2-pyridinyl)pent-1-en-3-one
CID 161265970

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one (CID 103458923) is 1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one is CCC(=CC(=O)Cc1ccc(Br)cn1)CC.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one?
The InChIKey is VJPZVJVQZMWAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-3-10(4-2)7-13(16)8-12-6-5-11(14)9-15-12/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one?
1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one has a molecular weight of 282.18 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one is sourced from PubChem (CID 103458923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).