8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione

C14H13N3O4 — CID 172771986

IUPAC8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C(=O)C2
InChIInChI=1S/C14H13N3O4/c15-8-3-1-2-7-6-11(19)17(14(21)12(7)8)9-4-5-10(18)16-13(9)20/h1-3,9H,4-6,15H2,(H,16,18,20)
InChIKeyNBTXMVRBQILMLF-UHFFFAOYSA-N
MW287.27 g/mol
LogP-0.40
Rot. Bonds1

About 8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione

8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione (PubChem CID 172771986) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione
PubChem CID172771986
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C(=O)C2
InChIInChI=1S/C14H13N3O4/c15-8-3-1-2-7-6-11(19)17(14(21)12(7)8)9-4-5-10(18)16-13(9)20/h1-3,9H,4-6,15H2,(H,16,18,20)
InChIKeyNBTXMVRBQILMLF-UHFFFAOYSA-N
XLogP-0.40
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.40
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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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;dihydrate
CID 135349767
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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25135307
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)-6,7,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-1,3-dione
CID 171588129
4-amino-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-pyrrolo[3,4-e]isoindole-1,3-dione
CID 164920099
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
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

Frequently Asked Questions

What is the IUPAC name of 8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione (CID 172771986) is 8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione is Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C(=O)C2.
What is the InChIKey of 8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione?
The InChIKey is NBTXMVRBQILMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c15-8-3-1-2-7-6-11(19)17(14(21)12(7)8)9-4-5-10(18)16-13(9)20/h1-3,9H,4-6,15H2,(H,16,18,20).
What are the key properties of 8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione?
8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione has a molecular weight of 287.27 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 172771986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).