1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one

C10H12BrNOS — CID 130899090

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one
SMILESCC1CCN(Cc2sccc2Br)C1=O
InChIInChI=1S/C10H12BrNOS/c1-7-2-4-12(10(7)13)6-9-8(11)3-5-14-9/h3,5,7H,2,4,6H2,1H3
InChIKeyAEEHEBDJBSIVQU-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.88
Rot. Bonds2

About 1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one

1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one (PubChem CID 130899090) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one
PubChem CID130899090
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one
SMILESCC1CCN(Cc2sccc2Br)C1=O
InChIInChI=1S/C10H12BrNOS/c1-7-2-4-12(10(7)13)6-9-8(11)3-5-14-9/h3,5,7H,2,4,6H2,1H3
InChIKeyAEEHEBDJBSIVQU-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one
CID 130885927
1-[(3-bromothiophen-2-yl)methyl]-4-propylpiperazine-2,3-dione
CID 113463135
1-[(3-bromothiophen-2-yl)methyl]-3-methyl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64874120
1-[(3-bromothiophen-2-yl)methyl]-3-phenylpiperazine-2,5-dione
CID 64879579
4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane
CID 130834798
2-[(3-bromothiophen-2-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 130893013
1-[(3-bromothiophen-2-yl)methyl]-N-methylpiperidin-3-amine
CID 62546532
1-[(3-bromothiophen-2-yl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119918697
1-[(3-bromothiophen-2-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 55219166
(3R)-1-[(3-bromothiophen-2-yl)methyl]piperidin-3-amine
CID 102977246
2-[(3-bromothiophen-2-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091544
8-[(3-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane
CID 130964829

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one (CID 130899090) is 1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one is CC1CCN(Cc2sccc2Br)C1=O.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one?
The InChIKey is AEEHEBDJBSIVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-7-2-4-12(10(7)13)6-9-8(11)3-5-14-9/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one?
1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one has a molecular weight of 274.18 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 130899090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).