2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid

C14H9FN2O4 — CID 142708009

IUPAC2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid
SMILESN#CC(C(=O)O)=C(c1ccccc1F)N1C(=O)CCC1=O
InChIInChI=1S/C14H9FN2O4/c15-10-4-2-1-3-8(10)13(9(7-16)14(20)21)17-11(18)5-6-12(17)19/h1-4H,5-6H2,(H,20,21)
InChIKeyUGYJYLSIYYQLMT-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.29
Rot. Bonds3

About 2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid

2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid (PubChem CID 142708009) has the molecular formula C14H9FN2O4 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid
PubChem CID142708009
Molecular FormulaC14H9FN2O4
Molecular Weight288.23 g/mol
Exact Mass288.05
IUPAC Name2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid
SMILESN#CC(C(=O)O)=C(c1ccccc1F)N1C(=O)CCC1=O
InChIInChI=1S/C14H9FN2O4/c15-10-4-2-1-3-8(10)13(9(7-16)14(20)21)17-11(18)5-6-12(17)19/h1-4H,5-6H2,(H,20,21)
InChIKeyUGYJYLSIYYQLMT-UHFFFAOYSA-N
XLogP1.29
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorobenzoyl)piperidine-2,6-dione
CID 176734480
2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile
CID 70567374
2-fluorobenzoic acid;oxalic acid;hydrate
CID 172785033
2-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid
CID 142708013
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
1-(2-fluorobenzoyl)pyrrolidin-2-one
CID 770090
1-benzyl-5-(2-fluorobenzoyl)-6-phenyl-3,4-dihydropyridin-2-one
CID 71769596
2-(2-fluorobenzoyl)cyclopentane-1,3-dione
CID 125483362
(2,5-dioxopyrrolidin-1-yl) 2-cyano-3-(2-fluorophenyl)prop-2-enoate
CID 86655526
(2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate
CID 87351409
ethane;2-fluorobenzoic acid
CID 91182768
2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile
CID 91181547

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid (CID 142708009) is 2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid is N#CC(C(=O)O)=C(c1ccccc1F)N1C(=O)CCC1=O.
What is the InChIKey of 2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid?
The InChIKey is UGYJYLSIYYQLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O4/c15-10-4-2-1-3-8(10)13(9(7-16)14(20)21)17-11(18)5-6-12(17)19/h1-4H,5-6H2,(H,20,21).
What are the key properties of 2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid?
2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid has a molecular weight of 288.23 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,5-dioxopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 142708009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).