5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one

C13H18BrNOS — CID 104687774

IUPAC5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)CC1(Cc2sccc2Br)CCC(=O)N1
InChIInChI=1S/C13H18BrNOS/c1-9(2)7-13(5-3-12(16)15-13)8-11-10(14)4-6-17-11/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16)
InChIKeyLIQOFRFGFYKTFY-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.75
Rot. Bonds4

About 5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one

5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 104687774) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
PubChem CID104687774
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)CC1(Cc2sccc2Br)CCC(=O)N1
InChIInChI=1S/C13H18BrNOS/c1-9(2)7-13(5-3-12(16)15-13)8-11-10(14)4-6-17-11/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16)
InChIKeyLIQOFRFGFYKTFY-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of 5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one (CID 104687774) is 5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for 5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one is CC(C)CC1(Cc2sccc2Br)CCC(=O)N1.
What is the InChIKey of 5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is LIQOFRFGFYKTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-9(2)7-13(5-3-12(16)15-13)8-11-10(14)4-6-17-11/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 316.26 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 104687774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).