4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione

C13H13N3O3 — CID 103999097

IUPAC4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2ccc3c(c2)CNC3)CC(=O)N1
InChIInChI=1S/C13H13N3O3/c17-11-6-16(7-12(18)15-11)13(19)8-1-2-9-4-14-5-10(9)3-8/h1-3,14H,4-7H2,(H,15,17,18)
InChIKeyKTRFZZFLWQRWHY-UHFFFAOYSA-N
MW259.26 g/mol
LogP-0.61
Rot. Bonds1

About 4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione

4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione (PubChem CID 103999097) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione
PubChem CID103999097
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2ccc3c(c2)CNC3)CC(=O)N1
InChIInChI=1S/C13H13N3O3/c17-11-6-16(7-12(18)15-11)13(19)8-1-2-9-4-14-5-10(9)3-8/h1-3,14H,4-7H2,(H,15,17,18)
InChIKeyKTRFZZFLWQRWHY-UHFFFAOYSA-N
XLogP-0.61
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxo-1,3-dihydroindole-6-carbonyl)piperazine-2,6-dione
CID 102712523
4-(2-oxo-1,3-dihydroindole-5-carbonyl)piperazine-2,6-dione
CID 102712522
1-(2,3-dihydro-1H-isoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 115867074
4-(3,5-dioxopiperazine-1-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 77111806
2,3-dihydro-1H-isoindol-5-yl-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 104872479
(4-tert-butylpiperidin-1-yl)-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 103998831
4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione
CID 66083005
1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 115867016
4-(4-hydrazinylbenzoyl)piperazine-2,6-dione
CID 66061853
4-(6-oxopyran-3-carbonyl)piperazine-2,6-dione
CID 66084335
4-[4-(dimethylamino)benzoyl]piperazine-2,6-dione
CID 66084706
4-(furan-3-carbonyl)piperazine-2,6-dione
CID 66083593

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione?
The IUPAC name of 4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione (CID 103999097) is 4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione?
The canonical SMILES for 4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione is O=C1CN(C(=O)c2ccc3c(c2)CNC3)CC(=O)N1.
What is the InChIKey of 4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione?
The InChIKey is KTRFZZFLWQRWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-11-6-16(7-12(18)15-11)13(19)8-1-2-9-4-14-5-10(9)3-8/h1-3,14H,4-7H2,(H,15,17,18).
What are the key properties of 4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione?
4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione has a molecular weight of 259.26 g/mol, XLogP of -0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione is sourced from PubChem (CID 103999097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).