1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one

C12H16BrNO — CID 115801075

IUPAC1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C12H16BrNO/c1-4-12(2,3)11(15)7-10-6-5-9(13)8-14-10/h5-6,8H,4,7H2,1-3H3
InChIKeyMTQVDHFWTSAKNE-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.39
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one

1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one (PubChem CID 115801075) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one
PubChem CID115801075
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C12H16BrNO/c1-4-12(2,3)11(15)7-10-6-5-9(13)8-14-10/h5-6,8H,4,7H2,1-3H3
InChIKeyMTQVDHFWTSAKNE-UHFFFAOYSA-N
XLogP3.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-pyridinyl)-3-methoxy-3-methylbutan-2-one
CID 104799191
3-(4-aminophenyl)-1-(5-bromo-2-pyridinyl)-3-methylbutan-2-one
CID 116598836
1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one
CID 103458923
1-(5-bromo-2-pyridinyl)-4-methylhexan-2-one
CID 115801004
1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one
CID 104798738
1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one
CID 115800900
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946
1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
CID 115800953
2-[(5-bromo-2-pyridinyl)methyl]-2-methylpentanoic acid
CID 104800667
1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one
CID 79745157
2-(5-bromo-2-pyridinyl)-1-(5-bromo-3-pyridinyl)ethanone
CID 104799249
3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one
CID 116556867

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one (CID 115801075) is 1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one is CCC(C)(C)C(=O)Cc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one?
The InChIKey is MTQVDHFWTSAKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-4-12(2,3)11(15)7-10-6-5-9(13)8-14-10/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one?
1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one has a molecular weight of 270.17 g/mol, XLogP of 3.39, 4 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)-3,3-dimethylpentan-2-one is sourced from PubChem (CID 115801075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).