1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one

C11H14BrNO2 — CID 103455295

IUPAC1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
SMILESCC(C)C(O)C(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-7(2)11(15)10(14)4-8-3-9(12)6-13-5-8/h3,5-7,11,15H,4H2,1-2H3
InChIKeyQJPFXSFYQFHJHC-UHFFFAOYSA-N
MW272.14 g/mol
LogP1.97
Rot. Bonds4

About 1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one

1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one (PubChem CID 103455295) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
PubChem CID103455295
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
SMILESCC(C)C(O)C(=O)Cc1cncc(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-7(2)11(15)10(14)4-8-3-9(12)6-13-5-8/h3,5-7,11,15H,4H2,1-2H3
InChIKeyQJPFXSFYQFHJHC-UHFFFAOYSA-N
XLogP1.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
CID 116606465
1-(5-bromo-3-pyridinyl)-3-methoxypentan-2-one
CID 116707295
3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one
CID 116556893
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one
CID 116607112
(2R)-3-(5-bromo-3-pyridinyl)-2-hydroxypropanoic acid
CID 124595657
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 104797411
1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
CID 104798951
4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
CID 116550854
1-(5-bromo-3-pyridinyl)-3-pyridin-4-ylpropan-2-one
CID 104798805
2-[(5-bromo-3-pyridinyl)methyl]-3-methylbutan-1-ol
CID 104813158
1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one
CID 105128936

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one (CID 103455295) is 1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one is CC(C)C(O)C(=O)Cc1cncc(Br)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one?
The InChIKey is QJPFXSFYQFHJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-7(2)11(15)10(14)4-8-3-9(12)6-13-5-8/h3,5-7,11,15H,4H2,1-2H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one?
1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one has a molecular weight of 272.14 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one is sourced from PubChem (CID 103455295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).