(2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate

C14H9FN2O4 — CID 87351409

IUPAC(2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate
SMILESN#C/C(=C/c1ccccc1F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H9FN2O4/c15-11-4-2-1-3-9(11)7-10(8-16)14(20)21-17-12(18)5-6-13(17)19/h1-4,7H,5-6H2/b10-7-
InChIKeyJEBOWDRFMADEDJ-YFHOEESVSA-N
MW288.23 g/mol
LogP1.34
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate

(2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 87351409) has the molecular formula C14H9FN2O4 and a molecular weight of 288.23 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate
PubChem CID87351409
Molecular FormulaC14H9FN2O4
Molecular Weight288.23 g/mol
Exact Mass288.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate
SMILESN#C/C(=C/c1ccccc1F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H9FN2O4/c15-11-4-2-1-3-9(11)7-10(8-16)14(20)21-17-12(18)5-6-13(17)19/h1-4,7H,5-6H2/b10-7-
InChIKeyJEBOWDRFMADEDJ-YFHOEESVSA-N
XLogP1.34
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate (CID 87351409) is (2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate is N#C/C(=C/c1ccccc1F)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is JEBOWDRFMADEDJ-YFHOEESVSA-N. The full InChI is InChI=1S/C14H9FN2O4/c15-11-4-2-1-3-9(11)7-10(8-16)14(20)21-17-12(18)5-6-13(17)19/h1-4,7H,5-6H2/b10-7-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate?
(2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 288.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (Z)-2-cyano-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 87351409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).