6-aminoisoquinoline-1,3,4-trione

C9H6N2O3 — CID 88972185

IUPAC6-aminoisoquinoline-1,3,4-trione
SMILESNc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C9H6N2O3/c10-4-1-2-5-6(3-4)7(12)9(14)11-8(5)13/h1-3H,10H2,(H,11,13,14)
InChIKeyPUSCVXQTNBUYNT-UHFFFAOYSA-N
MW190.16 g/mol
LogP-0.28
Rot. Bonds

About 6-aminoisoquinoline-1,3,4-trione

6-aminoisoquinoline-1,3,4-trione (PubChem CID 88972185) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 6-aminoisoquinoline-1,3,4-trione.

Molecular Properties

Compound Name6-aminoisoquinoline-1,3,4-trione
PubChem CID88972185
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name6-aminoisoquinoline-1,3,4-trione
SMILESNc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C9H6N2O3/c10-4-1-2-5-6(3-4)7(12)9(14)11-8(5)13/h1-3H,10H2,(H,11,13,14)
InChIKeyPUSCVXQTNBUYNT-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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Frequently Asked Questions

What is the IUPAC name of 6-aminoisoquinoline-1,3,4-trione?
The IUPAC name of 6-aminoisoquinoline-1,3,4-trione (CID 88972185) is 6-aminoisoquinoline-1,3,4-trione.
What is the SMILES notation for 6-aminoisoquinoline-1,3,4-trione?
The canonical SMILES for 6-aminoisoquinoline-1,3,4-trione is Nc1ccc2c(c1)C(=O)C(=O)NC2=O.
What is the InChIKey of 6-aminoisoquinoline-1,3,4-trione?
The InChIKey is PUSCVXQTNBUYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c10-4-1-2-5-6(3-4)7(12)9(14)11-8(5)13/h1-3H,10H2,(H,11,13,14).
What are the key properties of 6-aminoisoquinoline-1,3,4-trione?
6-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 6-aminoisoquinoline-1,3,4-trione is sourced from PubChem (CID 88972185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).