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

C14H14ClNO — CID 168501653

IUPAC1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCc2ccccc2Cl)C1
InChIInChI=1S/C14H14ClNO/c1-2-11-9-14(17)16(10-11)8-7-12-5-3-4-6-13(12)15/h1,3-6,11H,7-10H2
InChIKeyAJBHDEUJRORCEP-UHFFFAOYSA-N
MW247.72 g/mol
LogP2.36
Rot. Bonds3

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

1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168501653) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one
PubChem CID168501653
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCc2ccccc2Cl)C1
InChIInChI=1S/C14H14ClNO/c1-2-11-9-14(17)16(10-11)8-7-12-5-3-4-6-13(12)15/h1,3-6,11H,7-10H2
InChIKeyAJBHDEUJRORCEP-UHFFFAOYSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
1-[2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712089
1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501691
4-ethynyl-1-[2-(1H-pyrrol-2-yl)ethyl]pyrrolidin-2-one
CID 168501682
1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501644
4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168501779
4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one
CID 168501625
1-[(2-ethoxyphenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168500560
4-ethynyl-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one
CID 168501619
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
4-ethynyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168501874
4-chloro-1-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 168688623

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one (CID 168501653) is 1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(CCc2ccccc2Cl)C1.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is AJBHDEUJRORCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-2-11-9-14(17)16(10-11)8-7-12-5-3-4-6-13(12)15/h1,3-6,11H,7-10H2.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one?
1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 247.72 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).