2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid

C13H15NO6 — CID 60827716

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H15NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-2,7-9H,3-6H2,(H,15,16)(H,19,20)
InChIKeyLYLKTFONRPNIQJ-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.26
Rot. Bonds5

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid (PubChem CID 60827716) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid
PubChem CID60827716
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H15NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-2,7-9H,3-6H2,(H,15,16)(H,19,20)
InChIKeyLYLKTFONRPNIQJ-UHFFFAOYSA-N
XLogP0.26
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid (CID 60827716) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid is O=C(O)CCC(C(=O)O)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid?
The InChIKey is LYLKTFONRPNIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-2,7-9H,3-6H2,(H,15,16)(H,19,20).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid has a molecular weight of 281.26 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid is sourced from PubChem (CID 60827716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).