1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one

C13H16BrNO2S — CID 115276807

IUPAC1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one
SMILESCC1(C)CCN(C(=O)Cc2cc(Br)cs2)CC1=O
InChIInChI=1S/C13H16BrNO2S/c1-13(2)3-4-15(7-11(13)16)12(17)6-10-5-9(14)8-18-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyFFBHISGXXUANGF-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.88
Rot. Bonds2

About 1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one

1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one (PubChem CID 115276807) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one.

Molecular Properties

Compound Name1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one
PubChem CID115276807
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one
SMILESCC1(C)CCN(C(=O)Cc2cc(Br)cs2)CC1=O
InChIInChI=1S/C13H16BrNO2S/c1-13(2)3-4-15(7-11(13)16)12(17)6-10-5-9(14)8-18-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyFFBHISGXXUANGF-UHFFFAOYSA-N
XLogP2.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one?
The IUPAC name of 1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one (CID 115276807) is 1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one.
What is the SMILES notation for 1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one?
The canonical SMILES for 1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one is CC1(C)CCN(C(=O)Cc2cc(Br)cs2)CC1=O.
What is the InChIKey of 1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one?
The InChIKey is FFBHISGXXUANGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-13(2)3-4-15(7-11(13)16)12(17)6-10-5-9(14)8-18-10/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one?
1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one has a molecular weight of 330.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromothiophen-2-yl)acetyl]-4,4-dimethylpiperidin-3-one is sourced from PubChem (CID 115276807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).