1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one

C14H14BrNO — CID 168501644

IUPAC1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCc2ccc(Br)cc2)C1
InChIInChI=1S/C14H14BrNO/c1-2-11-9-14(17)16(10-11)8-7-12-3-5-13(15)6-4-12/h1,3-6,11H,7-10H2
InChIKeyZKPVLMYBTWJZRL-UHFFFAOYSA-N
MW292.18 g/mol
LogP2.47
Rot. Bonds3

About 1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one

1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168501644) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one
PubChem CID168501644
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC Name1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCc2ccc(Br)cc2)C1
InChIInChI=1S/C14H14BrNO/c1-2-11-9-14(17)16(10-11)8-7-12-3-5-13(15)6-4-12/h1,3-6,11H,7-10H2
InChIKeyZKPVLMYBTWJZRL-UHFFFAOYSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 168697270
1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501653
1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501641
4-ethynyl-1-[2-(1H-pyrrol-2-yl)ethyl]pyrrolidin-2-one
CID 168501682
1-[2-(ethylamino)ethyl]-4-ethynylpyrrolidin-2-one
CID 168500489
1-[2-(2-aminoethylamino)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501612
(2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500174
4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one
CID 168501625
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-ethynylpyrrolidin-2-one
CID 168501623
4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 168501757
1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501691
4-ethynyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pyrrolidin-2-one
CID 168501624

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one (CID 168501644) is 1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(CCc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is ZKPVLMYBTWJZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c1-2-11-9-14(17)16(10-11)8-7-12-3-5-13(15)6-4-12/h1,3-6,11H,7-10H2.
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one?
1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 292.18 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).