5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one

C15H15NO2 — CID 135017952

IUPAC5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one
SMILESCC1(C)C(=O)NC(CO)=C1C#Cc1ccccc1
InChIInChI=1S/C15H15NO2/c1-15(2)12(13(10-17)16-14(15)18)9-8-11-6-4-3-5-7-11/h3-7,17H,10H2,1-2H3,(H,16,18)
InChIKeySOKFBDMBEPEAFG-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.44
Rot. Bonds1

About 5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one

5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one (PubChem CID 135017952) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one
PubChem CID135017952
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one
SMILESCC1(C)C(=O)NC(CO)=C1C#Cc1ccccc1
InChIInChI=1S/C15H15NO2/c1-15(2)12(13(10-17)16-14(15)18)9-8-11-6-4-3-5-7-11/h3-7,17H,10H2,1-2H3,(H,16,18)
InChIKeySOKFBDMBEPEAFG-UHFFFAOYSA-N
XLogP1.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-tert-butyl-2-hydroxy-3-methyl-4-phenylbut-3-enamide
CID 101254347
(E)-2-hydroxy-4-phenyl-N-(2,4,4-trimethylhexan-2-yl)but-3-enamide
CID 135004656
(E)-N-(1-hydroxy-2-methylpropan-2-yl)-5-phenylpent-4-enamide
CID 109878676
(E,2S)-N-tert-butyl-2-hydroxy-3-methyl-4-phenylbut-3-enamide
CID 11651707
N-(1-hydroxy-2-methylpropan-2-yl)-3-phenylprop-2-ynamide
CID 43500947
N-tert-butyl-2-hydroxy-5-phenylpent-4-ynamide
CID 101254348
N-[(E)-3-hydroxy-1-phenylprop-1-en-2-yl]acetamide
CID 133617099

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one?
The IUPAC name of 5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one (CID 135017952) is 5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one?
The canonical SMILES for 5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one is CC1(C)C(=O)NC(CO)=C1C#Cc1ccccc1.
What is the InChIKey of 5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one?
The InChIKey is SOKFBDMBEPEAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-15(2)12(13(10-17)16-14(15)18)9-8-11-6-4-3-5-7-11/h3-7,17H,10H2,1-2H3,(H,16,18).
What are the key properties of 5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one?
5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one has a molecular weight of 241.29 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3,3-dimethyl-4-(2-phenylethynyl)-1H-pyrrol-2-one is sourced from PubChem (CID 135017952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).