1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one

C14H15NO — CID 168501354

IUPAC1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C14H15NO/c1-4-12-8-13(16)15(9-12)14-10(2)6-5-7-11(14)3/h1,5-7,12H,8-9H2,2-3H3
InChIKeyUUWRQEVZTVHIIO-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.29
Rot. Bonds1

About 1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one

1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501354) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501354
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C14H15NO/c1-4-12-8-13(16)15(9-12)14-10(2)6-5-7-11(14)3/h1,5-7,12H,8-9H2,2-3H3
InChIKeyUUWRQEVZTVHIIO-UHFFFAOYSA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.29
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

4-ethynyl-1-(2-hydroxy-6-methylphenyl)pyrrolidin-2-one
CID 168501377
4-ethynyl-1-(2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168501380
4-ethynyl-1-(3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501383
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168501997
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4739040
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501097
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile
CID 168501908
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500963

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one (CID 168501354) is 1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2c(C)cccc2C)C1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is UUWRQEVZTVHIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-4-12-8-13(16)15(9-12)14-10(2)6-5-7-11(14)3/h1,5-7,12H,8-9H2,2-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one?
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 213.28 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).