3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione

C14H13FN2O4 — CID 167276631

IUPAC3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC=C1C(=O)N(C2CCC(=O)NC2=O)C(=O)/C1=C/C(F)=C\C
InChIInChI=1S/C14H13FN2O4/c1-3-8(15)6-9-7(2)13(20)17(14(9)21)10-4-5-11(18)16-12(10)19/h3,6,10H,2,4-5H2,1H3,(H,16,18,19)/b8-3+,9-6+
InChIKeyKTCGTQQQNUSVTI-WKALFTOFSA-N
MW292.27 g/mol
LogP0.52
Rot. Bonds2

About 3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione

3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione (PubChem CID 167276631) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
PubChem CID167276631
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC=C1C(=O)N(C2CCC(=O)NC2=O)C(=O)/C1=C/C(F)=C\C
InChIInChI=1S/C14H13FN2O4/c1-3-8(15)6-9-7(2)13(20)17(14(9)21)10-4-5-11(18)16-12(10)19/h3,6,10H,2,4-5H2,1H3,(H,16,18,19)/b8-3+,9-6+
InChIKeyKTCGTQQQNUSVTI-WKALFTOFSA-N
XLogP0.52
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione (CID 167276631) is 3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione is C=C1C(=O)N(C2CCC(=O)NC2=O)C(=O)/C1=C/C(F)=C\C.
What is the InChIKey of 3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione?
The InChIKey is KTCGTQQQNUSVTI-WKALFTOFSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-3-8(15)6-9-7(2)13(20)17(14(9)21)10-4-5-11(18)16-12(10)19/h3,6,10H,2,4-5H2,1H3,(H,16,18,19)/b8-3+,9-6+.
What are the key properties of 3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione?
3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione has a molecular weight of 292.27 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-[(E)-2-fluorobut-2-enylidene]-4-methylidene-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167276631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).