5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione

C12H9N3O4 — CID 138756818

IUPAC5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N([C@H]1CC(=O)NC1=O)C2=O
InChIInChI=1S/C12H9N3O4/c13-5-1-2-6-7(3-5)12(19)15(11(6)18)8-4-9(16)14-10(8)17/h1-3,8H,4,13H2,(H,14,16,17)/t8-/m0/s1
InChIKeyZQAUOFWDVHCTPN-QMMMGPOBSA-N
MW259.22 g/mol
LogP-0.72
Rot. Bonds1

About 5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione

5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione (PubChem CID 138756818) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione
PubChem CID138756818
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N([C@H]1CC(=O)NC1=O)C2=O
InChIInChI=1S/C12H9N3O4/c13-5-1-2-6-7(3-5)12(19)15(11(6)18)8-4-9(16)14-10(8)17/h1-3,8H,4,13H2,(H,14,16,17)/t8-/m0/s1
InChIKeyZQAUOFWDVHCTPN-QMMMGPOBSA-N
XLogP-0.72
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione (CID 138756818) is 5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione is Nc1ccc2c(c1)C(=O)N([C@H]1CC(=O)NC1=O)C2=O.
What is the InChIKey of 5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione?
The InChIKey is ZQAUOFWDVHCTPN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H9N3O4/c13-5-1-2-6-7(3-5)12(19)15(11(6)18)8-4-9(16)14-10(8)17/h1-3,8H,4,13H2,(H,14,16,17)/t8-/m0/s1.
What are the key properties of 5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione?
5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione has a molecular weight of 259.22 g/mol, XLogP of -0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3S)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 138756818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).