1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one

Name: 1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₃NO — CID 134859081

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one

SMILESCc1ccc(C#CN2CCCC2=O)cc1

InChIInChI=1S/C13H13NO/c1-11-4-6-12(7-5-11)8-10-14-9-2-3-13(14)15/h4-7H,2-3,9H2,1H3

InChIKeyBFQZZLXRBQMHOH-UHFFFAOYSA-N

MW199.25 g/mol

LogP1.93

Rot. Bonds

About 1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one

1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one (PubChem CID 134859081) has the molecular formula C₁₃H₁₃NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name	1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one
PubChem CID	134859081
Molecular Formula	C₁₃H₁₃NO
Molecular Weight	199.25 g/mol
Exact Mass	199.10
IUPAC Name	1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one
SMILES	Cc1ccc(C#CN2CCCC2=O)cc1
InChI	InChI=1S/C13H13NO/c1-11-4-6-12(7-5-11)8-10-14-9-2-3-13(14)15/h4-7H,2-3,9H2,1H3
InChIKey	BFQZZLXRBQMHOH-UHFFFAOYSA-N
XLogP	1.93
TPSA	20.31 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds
Heavy Atoms	15
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	199.25
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one (CID 134859081) is 1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one is Cc1ccc(C#CN2CCCC2=O)cc1.

What is the InChIKey of 1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one?

The InChIKey is BFQZZLXRBQMHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-11-4-6-12(7-5-11)8-10-14-9-2-3-13(14)15/h4-7H,2-3,9H2,1H3.

What are the key properties of 1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one?

1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one has a molecular weight of 199.25 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one is sourced from PubChem (CID 134859081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 134859081 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.