1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one

C13H12ClNO2 — CID 81275521

IUPAC1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc(Cl)ccc1C#CCO
InChIInChI=1S/C13H12ClNO2/c14-11-6-5-10(3-2-8-16)12(9-11)15-7-1-4-13(15)17/h5-6,9,16H,1,4,7-8H2
InChIKeyTXWHQPXYCLJNKP-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.81
Rot. Bonds1

About 1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one

1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one (PubChem CID 81275521) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
PubChem CID81275521
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cc(Cl)ccc1C#CCO
InChIInChI=1S/C13H12ClNO2/c14-11-6-5-10(3-2-8-16)12(9-11)15-7-1-4-13(15)17/h5-6,9,16H,1,4,7-8H2
InChIKeyTXWHQPXYCLJNKP-UHFFFAOYSA-N
XLogP1.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one (CID 81275521) is 1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one is O=C1CCCN1c1cc(Cl)ccc1C#CCO.
What is the InChIKey of 1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one?
The InChIKey is TXWHQPXYCLJNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c14-11-6-5-10(3-2-8-16)12(9-11)15-7-1-4-13(15)17/h5-6,9,16H,1,4,7-8H2.
What are the key properties of 1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one?
1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one has a molecular weight of 249.70 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 81275521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).