1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one

C12H14BrNO2S — CID 115276268

IUPAC1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one
SMILESCC1(C)CCC(=O)CN1C(=O)c1ccc(Br)s1
InChIInChI=1S/C12H14BrNO2S/c1-12(2)6-5-8(15)7-14(12)11(16)9-3-4-10(13)17-9/h3-4H,5-7H2,1-2H3
InChIKeyAVDKHUKFGMKLMT-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.09
Rot. Bonds1

About 1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one

1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one (PubChem CID 115276268) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one.

Molecular Properties

Compound Name1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one
PubChem CID115276268
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one
SMILESCC1(C)CCC(=O)CN1C(=O)c1ccc(Br)s1
InChIInChI=1S/C12H14BrNO2S/c1-12(2)6-5-8(15)7-14(12)11(16)9-3-4-10(13)17-9/h3-4H,5-7H2,1-2H3
InChIKeyAVDKHUKFGMKLMT-UHFFFAOYSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 66074207
1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one
CID 115275507
4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one
CID 16863778
[2-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 115270508
1-[2-(4-bromophenyl)acetyl]-6,6-dimethylpiperidin-3-one
CID 115269490
(5-bromothiophen-2-yl)-(3-hydroxy-4,4-dimethylpiperidin-1-yl)methanone
CID 115276716
(5-bromothiophen-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304624
4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66061181
(5-bromothiophen-2-yl)-(4-methylidenepiperidin-1-yl)methanone
CID 131160226
1-(cyclopentanecarbonyl)-6,6-dimethylpiperidin-3-one
CID 115276279
8-(5-bromothiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 47017586
(5-bromothiophen-2-yl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48688438

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one?
The IUPAC name of 1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one (CID 115276268) is 1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one.
What is the SMILES notation for 1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one?
The canonical SMILES for 1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one is CC1(C)CCC(=O)CN1C(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one?
The InChIKey is AVDKHUKFGMKLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-12(2)6-5-8(15)7-14(12)11(16)9-3-4-10(13)17-9/h3-4H,5-7H2,1-2H3.
What are the key properties of 1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one?
1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one has a molecular weight of 316.22 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophene-2-carbonyl)-6,6-dimethylpiperidin-3-one is sourced from PubChem (CID 115276268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).