5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile

C13H9ClN2O — CID 168502365

IUPAC5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
SMILESC#CC1CC(=O)N(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C13H9ClN2O/c1-2-9-5-13(17)16(8-9)12-4-3-11(14)6-10(12)7-15/h1,3-4,6,9H,5,8H2
InChIKeyHHASLFFBZDBMCZ-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.20
Rot. Bonds1

About 5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile

5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 168502365) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
PubChem CID168502365
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
SMILESC#CC1CC(=O)N(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C13H9ClN2O/c1-2-9-5-13(17)16(8-9)12-4-3-11(14)6-10(12)7-15/h1,3-4,6,9H,5,8H2
InChIKeyHHASLFFBZDBMCZ-UHFFFAOYSA-N
XLogP2.20
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.20
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

5-chloro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703507
1-(5-chloro-2-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502101
[1-(4-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674147
1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500978
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile
CID 168657932
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile
CID 168502345
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile
CID 168501908
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile
CID 168502570
1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile
CID 115911729

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile (CID 168502365) is 5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile is C#CC1CC(=O)N(c2ccc(Cl)cc2C#N)C1.
What is the InChIKey of 5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is HHASLFFBZDBMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O/c1-2-9-5-13(17)16(8-9)12-4-3-11(14)6-10(12)7-15/h1,3-4,6,9H,5,8H2.
What are the key properties of 5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 244.68 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 168502365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).