3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione

C14H13FN2O4 — CID 155468820

IUPAC3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
SMILESC=C(F)/C=C\C1=C(C)C(=O)N(C2CCC(=O)NC2=O)C1=O
InChIInChI=1S/C14H13FN2O4/c1-7(15)3-4-9-8(2)13(20)17(14(9)21)10-5-6-11(18)16-12(10)19/h3-4,10H,1,5-6H2,2H3,(H,16,18,19)/b4-3-
InChIKeyPALNBQIRUALWQF-ARJAWSKDSA-N
MW292.27 g/mol
LogP0.52
Rot. Bonds3

About 3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione

3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione (PubChem CID 155468820) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
PubChem CID155468820
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
SMILESC=C(F)/C=C\C1=C(C)C(=O)N(C2CCC(=O)NC2=O)C1=O
InChIInChI=1S/C14H13FN2O4/c1-7(15)3-4-9-8(2)13(20)17(14(9)21)10-5-6-11(18)16-12(10)19/h3-4,10H,1,5-6H2,2H3,(H,16,18,19)/b4-3-
InChIKeyPALNBQIRUALWQF-ARJAWSKDSA-N
XLogP0.52
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione (CID 155468820) is 3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione is C=C(F)/C=C\C1=C(C)C(=O)N(C2CCC(=O)NC2=O)C1=O.
What is the InChIKey of 3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
The InChIKey is PALNBQIRUALWQF-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-7(15)3-4-9-8(2)13(20)17(14(9)21)10-5-6-11(18)16-12(10)19/h3-4,10H,1,5-6H2,2H3,(H,16,18,19)/b4-3-.
What are the key properties of 3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione?
3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione has a molecular weight of 292.27 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155468820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).