1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one

C11H12ClNO2S — CID 115275507

IUPAC1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClNO2S/c1-11(2)5-7(14)6-13(11)10(15)8-3-4-9(12)16-8/h3-4H,5-6H2,1-2H3
InChIKeyJXELXOUODCNPSU-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.60
Rot. Bonds1

About 1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one

1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one (PubChem CID 115275507) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one
PubChem CID115275507
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClNO2S/c1-11(2)5-7(14)6-13(11)10(15)8-3-4-9(12)16-8/h3-4H,5-6H2,1-2H3
InChIKeyJXELXOUODCNPSU-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one?
The IUPAC name of 1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one (CID 115275507) is 1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one is CC1(C)CC(=O)CN1C(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one?
The InChIKey is JXELXOUODCNPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-11(2)5-7(14)6-13(11)10(15)8-3-4-9(12)16-8/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one?
1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one has a molecular weight of 257.74 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophene-2-carbonyl)-5,5-dimethylpyrrolidin-3-one is sourced from PubChem (CID 115275507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).