4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one

C13H12N2O4 — CID 168500823

IUPAC4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc([N+](=O)[O-])cc2OC)C1
InChIInChI=1S/C13H12N2O4/c1-3-9-6-13(16)14(8-9)11-5-4-10(15(17)18)7-12(11)19-2/h1,4-5,7,9H,6,8H2,2H3
InChIKeyJLYOHPOEEVTKIX-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.59
Rot. Bonds3

About 4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one

4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one (PubChem CID 168500823) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
PubChem CID168500823
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc([N+](=O)[O-])cc2OC)C1
InChIInChI=1S/C13H12N2O4/c1-3-9-6-13(16)14(8-9)11-5-4-10(15(17)18)7-12(11)19-2/h1,4-5,7,9H,6,8H2,2H3
InChIKeyJLYOHPOEEVTKIX-UHFFFAOYSA-N
XLogP1.59
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717383
(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056606
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980
(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056567
(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057676
(3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056569
(3S)-N-(2,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056575
(3R)-N-benzyl-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056588
1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501063
4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168503010
1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168500551
methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
CID 168500708

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one (CID 168500823) is 4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one is C#CC1CC(=O)N(c2ccc([N+](=O)[O-])cc2OC)C1.
What is the InChIKey of 4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one?
The InChIKey is JLYOHPOEEVTKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-3-9-6-13(16)14(8-9)11-5-4-10(15(17)18)7-12(11)19-2/h1,4-5,7,9H,6,8H2,2H3.
What are the key properties of 4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one?
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one has a molecular weight of 260.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168500823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).