1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one

C12H9ClFNO2 — CID 168501973

IUPAC1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(O)c(Cl)cc2F)C1
InChIInChI=1S/C12H9ClFNO2/c1-2-7-3-12(17)15(6-7)10-5-11(16)8(13)4-9(10)14/h1,4-5,7,16H,3,6H2
InChIKeyABIBDIPTVGWHEF-UHFFFAOYSA-N
MW253.66 g/mol
LogP2.17
Rot. Bonds1

About 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one

1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501973) has the molecular formula C12H9ClFNO2 and a molecular weight of 253.66 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501973
Molecular FormulaC12H9ClFNO2
Molecular Weight253.66 g/mol
Exact Mass253.03
IUPAC Name1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(O)c(Cl)cc2F)C1
InChIInChI=1S/C12H9ClFNO2/c1-2-7-3-12(17)15(6-7)10-5-11(16)8(13)4-9(10)14/h1,4-5,7,16H,3,6H2
InChIKeyABIBDIPTVGWHEF-UHFFFAOYSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-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-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(5-chloro-2-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502101
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715207
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168501997
1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500978
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid
CID 168501979
1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501063

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one (CID 168501973) is 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(O)c(Cl)cc2F)C1.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is ABIBDIPTVGWHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2/c1-2-7-3-12(17)15(6-7)10-5-11(16)8(13)4-9(10)14/h1,4-5,7,16H,3,6H2.
What are the key properties of 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one?
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 253.66 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).