4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate

C13H15N3O6 — CID 135349767

IUPAC4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O.O
InChIInChI=1S/C13H11N3O4.2H2O/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;;/h1-3,8H,4-5,14H2,(H,15,17,18);2*1H2
InChIKeyJSNWXKGXGRDDRD-UHFFFAOYSA-N
MW309.28 g/mol
LogP-1.98
Rot. Bonds1

About 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate (PubChem CID 135349767) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate.

Molecular Properties

Compound Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
PubChem CID135349767
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O.O
InChIInChI=1S/C13H11N3O4.2H2O/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;;/h1-3,8H,4-5,14H2,(H,15,17,18);2*1H2
InChIKeyJSNWXKGXGRDDRD-UHFFFAOYSA-N
XLogP-1.98
TPSA172.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-1.98
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'}

Analyze 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
3-(4-amino-3-methylidene-1-oxoisoindol-2-yl)piperidine-2,6-dione
CID 154595724
4-amino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;4,7-diamino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4,7-dichloro-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159696058
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 158795821
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25135307
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-4-sulfonamide
CID 154689780
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione
CID 172771986

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate?
The IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate (CID 135349767) is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate.
What is the SMILES notation for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate?
The canonical SMILES for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate is Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O.O.
What is the InChIKey of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate?
The InChIKey is JSNWXKGXGRDDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4.2H2O/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;;/h1-3,8H,4-5,14H2,(H,15,17,18);2*1H2.
What are the key properties of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate?
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate has a molecular weight of 309.28 g/mol, XLogP of -1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate is sourced from PubChem (CID 135349767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).