1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one

C12H14BrNO2S — CID 104511933

IUPAC1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(C(=O)c2csc(Br)c2)C1
InChIInChI=1S/C12H14BrNO2S/c1-2-3-8-4-11(15)14(6-8)12(16)9-5-10(13)17-7-9/h5,7-8H,2-4,6H2,1H3
InChIKeyMZVIBPQTHPNQFR-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.30
Rot. Bonds3

About 1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one

1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one (PubChem CID 104511933) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one
PubChem CID104511933
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(C(=O)c2csc(Br)c2)C1
InChIInChI=1S/C12H14BrNO2S/c1-2-3-8-4-11(15)14(6-8)12(16)9-5-10(13)17-7-9/h5,7-8H,2-4,6H2,1H3
InChIKeyMZVIBPQTHPNQFR-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one?
The IUPAC name of 1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one (CID 104511933) is 1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(C(=O)c2csc(Br)c2)C1.
What is the InChIKey of 1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one?
The InChIKey is MZVIBPQTHPNQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-2-3-8-4-11(15)14(6-8)12(16)9-5-10(13)17-7-9/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one?
1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one has a molecular weight of 316.22 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophene-3-carbonyl)-4-propylpyrrolidin-2-one is sourced from PubChem (CID 104511933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).