2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile

C13H9FN2O — CID 168501908

IUPAC2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile
SMILESC#CC1CC(=O)N(c2c(F)cccc2C#N)C1
InChIInChI=1S/C13H9FN2O/c1-2-9-6-12(17)16(8-9)13-10(7-15)4-3-5-11(13)14/h1,3-5,9H,6,8H2
InChIKeyLJKGWARZTAYDHE-UHFFFAOYSA-N
MW228.23 g/mol
LogP1.68
Rot. Bonds1

About 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile

2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile (PubChem CID 168501908) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile
PubChem CID168501908
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile
SMILESC#CC1CC(=O)N(c2c(F)cccc2C#N)C1
InChIInChI=1S/C13H9FN2O/c1-2-9-6-12(17)16(8-9)13-10(7-15)4-3-5-11(13)14/h1,3-5,9H,6,8H2
InChIKeyLJKGWARZTAYDHE-UHFFFAOYSA-N
XLogP1.68
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168501997
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile
CID 168502570
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502803
5-(4-ethynyl-2-oxopyrrolidin-1-yl)-1-phenylpyrazole-4-carbonitrile
CID 168502484
3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile
CID 168709631
1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502733
4-ethynyl-1-(2-hydroxy-6-methylphenyl)pyrrolidin-2-one
CID 168501377
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
4-ethynyl-1-(2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168501380
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile
CID 168502345

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile (CID 168501908) is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile is C#CC1CC(=O)N(c2c(F)cccc2C#N)C1.
What is the InChIKey of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile?
The InChIKey is LJKGWARZTAYDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O/c1-2-9-6-12(17)16(8-9)13-10(7-15)4-3-5-11(13)14/h1,3-5,9H,6,8H2.
What are the key properties of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile?
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile has a molecular weight of 228.23 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 168501908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).