2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione

C14H13FN2O4 — CID 163428703

IUPAC2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione
SMILESCC12CC=C(F)C=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H13FN2O4/c1-14-5-4-7(15)6-8(14)12(20)17(13(14)21)9-2-3-10(18)16-11(9)19/h4,6,9H,2-3,5H2,1H3,(H,16,18,19)
InChIKeyAOQZFJIJFRNHEX-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.35
Rot. Bonds1

About 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione (PubChem CID 163428703) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione
PubChem CID163428703
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione
SMILESCC12CC=C(F)C=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H13FN2O4/c1-14-5-4-7(15)6-8(14)12(20)17(13(14)21)9-2-3-10(18)16-11(9)19/h4,6,9H,2-3,5H2,1H3,(H,16,18,19)
InChIKeyAOQZFJIJFRNHEX-UHFFFAOYSA-N
XLogP0.35
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione (CID 163428703) is 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione is CC12CC=C(F)C=C1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione?
The InChIKey is AOQZFJIJFRNHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-14-5-4-7(15)6-8(14)12(20)17(13(14)21)9-2-3-10(18)16-11(9)19/h4,6,9H,2-3,5H2,1H3,(H,16,18,19).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione has a molecular weight of 292.27 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3a-methyl-4H-isoindole-1,3-dione is sourced from PubChem (CID 163428703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).