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

C13H13NO — CID 134859081

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 Name1-[2-(4-methylphenyl)ethynyl]pyrrolidin-2-one
PubChem CID134859081
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-[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
XLogP1.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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).