1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one

C12H9ClFNO — CID 168501997

IUPAC1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(F)cccc2Cl)C1
InChIInChI=1S/C12H9ClFNO/c1-2-8-6-11(16)15(7-8)12-9(13)4-3-5-10(12)14/h1,3-5,8H,6-7H2
InChIKeyLNEMNAZMUHXUNH-UHFFFAOYSA-N
MW237.66 g/mol
LogP2.47
Rot. Bonds1

About 1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one

1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501997) has the molecular formula C12H9ClFNO and a molecular weight of 237.66 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501997
Molecular FormulaC12H9ClFNO
Molecular Weight237.66 g/mol
Exact Mass237.04
IUPAC Name1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(F)cccc2Cl)C1
InChIInChI=1S/C12H9ClFNO/c1-2-8-6-11(16)15(7-8)12-9(13)4-3-5-10(12)14/h1,3-5,8H,6-7H2
InChIKeyLNEMNAZMUHXUNH-UHFFFAOYSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.66
LogP ≤ 52.47
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

2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile
CID 168501908
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502733
4-ethynyl-1-(2-hydroxy-6-methylphenyl)pyrrolidin-2-one
CID 168501377
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168501973
1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502469
1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502569
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500978
1-(5-chloro-2-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502101

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one (CID 168501997) is 1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2c(F)cccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is LNEMNAZMUHXUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO/c1-2-8-6-11(16)15(7-8)12-9(13)4-3-5-10(12)14/h1,3-5,8H,6-7H2.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one?
1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 237.66 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).