1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one

C14H16NO2P — CID 168500963

IUPAC1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccccc2P(C)(C)=O)C1
InChIInChI=1S/C14H16NO2P/c1-4-11-9-14(16)15(10-11)12-7-5-6-8-13(12)18(2,3)17/h1,5-8,11H,9-10H2,2-3H3
InChIKeyKBCOVETYXBBDDF-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.92
Rot. Bonds2

About 1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one

1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168500963) has the molecular formula C14H16NO2P and a molecular weight of 261.26 g/mol. Its IUPAC name is 1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168500963
Molecular FormulaC14H16NO2P
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccccc2P(C)(C)=O)C1
InChIInChI=1S/C14H16NO2P/c1-4-11-9-14(16)15(10-11)12-7-5-6-8-13(12)18(2,3)17/h1,5-8,11H,9-10H2,2-3H3
InChIKeyKBCOVETYXBBDDF-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(2-dimethylphosphorylphenyl)pyrrolidin-2-one
CID 168687930
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
4-(bromomethyl)-1-(2-dimethylphosphorylphenyl)pyrrolidin-2-one
CID 168504286
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168502589
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one
CID 168502446
4-ethynyl-1-(2-hydroxy-6-methylphenyl)pyrrolidin-2-one
CID 168501377
4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
CID 168502443
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one
CID 168502610

Frequently Asked Questions

What is the IUPAC name of 1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one (CID 168500963) is 1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ccccc2P(C)(C)=O)C1.
What is the InChIKey of 1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is KBCOVETYXBBDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO2P/c1-4-11-9-14(16)15(10-11)12-7-5-6-8-13(12)18(2,3)17/h1,5-8,11H,9-10H2,2-3H3.
What are the key properties of 1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one?
1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 261.26 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).