2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione

C13H11FN2O4 — CID 141245441

IUPAC2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione
SMILESO=C1CCC(F)(N2C(=O)C3=CC=CCC3C2=O)C(=O)N1
InChIInChI=1S/C13H11FN2O4/c14-13(6-5-9(17)15-12(13)20)16-10(18)7-3-1-2-4-8(7)11(16)19/h1-3,8H,4-6H2,(H,15,17,20)
InChIKeySSHXKGLSZJAWKC-UHFFFAOYSA-N
MW278.24 g/mol
LogP-0.04
Rot. Bonds1

About 2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione

2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione (PubChem CID 141245441) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione
PubChem CID141245441
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione
SMILESO=C1CCC(F)(N2C(=O)C3=CC=CCC3C2=O)C(=O)N1
InChIInChI=1S/C13H11FN2O4/c14-13(6-5-9(17)15-12(13)20)16-10(18)7-3-1-2-4-8(7)11(16)19/h1-3,8H,4-6H2,(H,15,17,20)
InChIKeySSHXKGLSZJAWKC-UHFFFAOYSA-N
XLogP-0.04
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione (CID 141245441) is 2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione is O=C1CCC(F)(N2C(=O)C3=CC=CCC3C2=O)C(=O)N1.
What is the InChIKey of 2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione?
The InChIKey is SSHXKGLSZJAWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c14-13(6-5-9(17)15-12(13)20)16-10(18)7-3-1-2-4-8(7)11(16)19/h1-3,8H,4-6H2,(H,15,17,20).
What are the key properties of 2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione?
2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 278.24 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2,6-dioxopiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 141245441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).