2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide

C13H13FN2O4 — CID 166993665

IUPAC2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1C(=O)C2=CC=C(F)CC2C1=O
InChIInChI=1S/C13H13FN2O4/c14-7-3-4-8-9(6-7)13(20)16(12(8)19)10(11(15)18)2-1-5-17/h3-5,9-10H,1-2,6H2,(H2,15,18)
InChIKeyIOTXATDQWJFSDN-UHFFFAOYSA-N
MW280.25 g/mol
LogP-0.01
Rot. Bonds5

About 2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide

2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide (PubChem CID 166993665) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide.

Molecular Properties

Compound Name2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide
PubChem CID166993665
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1C(=O)C2=CC=C(F)CC2C1=O
InChIInChI=1S/C13H13FN2O4/c14-7-3-4-8-9(6-7)13(20)16(12(8)19)10(11(15)18)2-1-5-17/h3-5,9-10H,1-2,6H2,(H2,15,18)
InChIKeyIOTXATDQWJFSDN-UHFFFAOYSA-N
XLogP-0.01
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide?
The IUPAC name of 2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide (CID 166993665) is 2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide.
What is the SMILES notation for 2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide?
The canonical SMILES for 2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide is NC(=O)C(CCC=O)N1C(=O)C2=CC=C(F)CC2C1=O.
What is the InChIKey of 2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide?
The InChIKey is IOTXATDQWJFSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c14-7-3-4-8-9(6-7)13(20)16(12(8)19)10(11(15)18)2-1-5-17/h3-5,9-10H,1-2,6H2,(H2,15,18).
What are the key properties of 2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide?
2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide has a molecular weight of 280.25 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide is sourced from PubChem (CID 166993665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).