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

C13H13NO — CID 168501132

IUPAC4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C13H13NO/c1-3-11-8-13(15)14(9-11)12-6-4-10(2)5-7-12/h1,4-7,11H,8-9H2,2H3
InChIKeyHMEGWXFHCQBFDL-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.98
Rot. Bonds1

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

4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 168501132) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID168501132
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C13H13NO/c1-3-11-8-13(15)14(9-11)12-6-4-10(2)5-7-12/h1,4-7,11H,8-9H2,2H3
InChIKeyHMEGWXFHCQBFDL-UHFFFAOYSA-N
XLogP1.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294
1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one
CID 168502773
4-ethynyl-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501135
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
4-ethynyl-1-(2-methyl-1H-indol-5-yl)pyrrolidin-2-one
CID 168501334
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
N-[4-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]-2,2-dimethylpropanamide
CID 168500213
4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 168501130
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
1-(6-bromo-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502280

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one (CID 168501132) is 4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one is C#CC1CC(=O)N(c2ccc(C)cc2)C1.
What is the InChIKey of 4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is HMEGWXFHCQBFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-3-11-8-13(15)14(9-11)12-6-4-10(2)5-7-12/h1,4-7,11H,8-9H2,2H3.
What are the key properties of 4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one?
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 199.25 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168501132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).