5-aminoisoquinoline-1,3,4-trione

C9H6N2O3 — CID 163708538

IUPAC5-aminoisoquinoline-1,3,4-trione
SMILESNc1cccc2c1C(=O)C(=O)NC2=O
InChIInChI=1S/C9H6N2O3/c10-5-3-1-2-4-6(5)7(12)9(14)11-8(4)13/h1-3H,10H2,(H,11,13,14)
InChIKeyKHELIVZWTPVAQV-UHFFFAOYSA-N
MW190.16 g/mol
LogP-0.28
Rot. Bonds

About 5-aminoisoquinoline-1,3,4-trione

5-aminoisoquinoline-1,3,4-trione (PubChem CID 163708538) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 5-aminoisoquinoline-1,3,4-trione.

Molecular Properties

Compound Name5-aminoisoquinoline-1,3,4-trione
PubChem CID163708538
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name5-aminoisoquinoline-1,3,4-trione
SMILESNc1cccc2c1C(=O)C(=O)NC2=O
InChIInChI=1S/C9H6N2O3/c10-5-3-1-2-4-6(5)7(12)9(14)11-8(4)13/h1-3H,10H2,(H,11,13,14)
InChIKeyKHELIVZWTPVAQV-UHFFFAOYSA-N
XLogP-0.28
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium isoindole-1,3-dione
CID 18764300
hydrazine;4-hydroxyisoindole-1,3-dione
CID 172812376
1-aminoanthracene-9,10-dione;molecular nitrogen
CID 67788391
1-amino-5-phenylanthracene-9,10-dione
CID 154123056
1-aminoanthracene-9,10-dione;dichloromethane
CID 160969534
4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione
CID 68917144
N-(1,3,4-trioxoisoquinolin-5-yl)acetamide
CID 11572178
4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione
CID 21403125
hydron;isoindole-1,3-dione
CID 174301362
isoindole-1,3-dione;phosphane
CID 89428738
CID 158403573
CID 158403573
isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine
CID 23338132

Frequently Asked Questions

What is the IUPAC name of 5-aminoisoquinoline-1,3,4-trione?
The IUPAC name of 5-aminoisoquinoline-1,3,4-trione (CID 163708538) is 5-aminoisoquinoline-1,3,4-trione.
What is the SMILES notation for 5-aminoisoquinoline-1,3,4-trione?
The canonical SMILES for 5-aminoisoquinoline-1,3,4-trione is Nc1cccc2c1C(=O)C(=O)NC2=O.
What is the InChIKey of 5-aminoisoquinoline-1,3,4-trione?
The InChIKey is KHELIVZWTPVAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c10-5-3-1-2-4-6(5)7(12)9(14)11-8(4)13/h1-3H,10H2,(H,11,13,14).
What are the key properties of 5-aminoisoquinoline-1,3,4-trione?
5-aminoisoquinoline-1,3,4-trione has a molecular weight of 190.16 g/mol, XLogP of -0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminoisoquinoline-1,3,4-trione is sourced from PubChem (CID 163708538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).