4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one

C13H13NO — CID 176908624

IUPAC4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one
SMILESCC1CC(=O)N(C#Cc2ccccc2)C1
InChIInChI=1S/C13H13NO/c1-11-9-13(15)14(10-11)8-7-12-5-3-2-4-6-12/h2-6,11H,9-10H2,1H3
InChIKeyHDGNZGBKURRWPR-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.86
Rot. Bonds

About 4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one

4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one (PubChem CID 176908624) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one
PubChem CID176908624
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one
SMILESCC1CC(=O)N(C#Cc2ccccc2)C1
InChIInChI=1S/C13H13NO/c1-11-9-13(15)14(10-11)8-7-12-5-3-2-4-6-12/h2-6,11H,9-10H2,1H3
InChIKeyHDGNZGBKURRWPR-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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 4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one?
The IUPAC name of 4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one (CID 176908624) is 4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one.
What is the SMILES notation for 4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one?
The canonical SMILES for 4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one is CC1CC(=O)N(C#Cc2ccccc2)C1.
What is the InChIKey of 4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one?
The InChIKey is HDGNZGBKURRWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-11-9-13(15)14(10-11)8-7-12-5-3-2-4-6-12/h2-6,11H,9-10H2,1H3.
What are the key properties of 4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one?
4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one has a molecular weight of 199.25 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-phenylethynyl)pyrrolidin-2-one is sourced from PubChem (CID 176908624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).