1-(4-ethynylphenyl)pyrrolidin-2-one

C12H11NO — CID 134367557

IUPAC1-(4-ethynylphenyl)pyrrolidin-2-one
SMILESC#Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C12H11NO/c1-2-10-5-7-11(8-6-10)13-9-3-4-12(13)14/h1,5-8H,3-4,9H2
InChIKeyMWVFDZIVDZLYIJ-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.79
Rot. Bonds1

About 1-(4-ethynylphenyl)pyrrolidin-2-one

1-(4-ethynylphenyl)pyrrolidin-2-one (PubChem CID 134367557) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-ethynylphenyl)pyrrolidin-2-one
PubChem CID134367557
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name1-(4-ethynylphenyl)pyrrolidin-2-one
SMILESC#Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C12H11NO/c1-2-10-5-7-11(8-6-10)13-9-3-4-12(13)14/h1,5-8H,3-4,9H2
InChIKeyMWVFDZIVDZLYIJ-UHFFFAOYSA-N
XLogP1.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.79
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-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-(4-aminophenyl)piperidin-2-one
CID 11458178
4-(4-ethynylphenyl)morpholin-3-one
CID 119094616
1-(4-aminophenyl)azepan-2-one
CID 58962781
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645
1-[4-(trifluoromethyl)phenyl]azepan-2-one
CID 154102957
1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one
CID 60697157
1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 102501069
1-[4-(methylamino)phenyl]pyrrolidin-2-one
CID 54310012
1-(4-piperazin-1-ylphenyl)pyrrolidin-2-one
CID 82513628
1-(4-methylsulfinylphenyl)pyrrolidin-2-one
CID 69051347

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-ethynylphenyl)pyrrolidin-2-one (CID 134367557) is 1-(4-ethynylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-ethynylphenyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-ethynylphenyl)pyrrolidin-2-one is C#Cc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)pyrrolidin-2-one?
The InChIKey is MWVFDZIVDZLYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-2-10-5-7-11(8-6-10)13-9-3-4-12(13)14/h1,5-8H,3-4,9H2.
What are the key properties of 1-(4-ethynylphenyl)pyrrolidin-2-one?
1-(4-ethynylphenyl)pyrrolidin-2-one has a molecular weight of 185.23 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 134367557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).