isoquinoline-1,3,4-trione

C9H5NO3 — CID 10640

IUPACisoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2ccccc2C1=O
InChIInChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
InChIKeyYIOFGHHAURBGSJ-UHFFFAOYSA-N
MW175.14 g/mol
LogP0.14
Rot. Bonds

About isoquinoline-1,3,4-trione

isoquinoline-1,3,4-trione (PubChem CID 10640) has the molecular formula C9H5NO3 and a molecular weight of 175.14 g/mol. Its IUPAC name is isoquinoline-1,3,4-trione.

Molecular Properties

Compound Nameisoquinoline-1,3,4-trione
PubChem CID10640
Molecular FormulaC9H5NO3
Molecular Weight175.14 g/mol
Exact Mass175.03
IUPAC Nameisoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2ccccc2C1=O
InChIInChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
InChIKeyYIOFGHHAURBGSJ-UHFFFAOYSA-N
XLogP0.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Naphthalimide
CID 66491
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
1,3(2H,4H)-isoquinolinedione
CID 349435
2-hydroxyisoquinoline-1,3(2H,4H)-dione
CID 514100
2-methylisoquinoline-1,3,4(2H)-trione
CID 1714901
2-Benzylisoquinoline-1,3,4-trione
CID 11357566
Ppm-18
CID 4882
1,3,4(2H)-Isoquinolinetrione, 2-(2-propenyl)-
CID 11629882
2-Phenethylisoquinoline-1,3,4-trione
CID 11652039
2-(4-Fluoro-benzyl)isoquinoline-1,3,4-trione
CID 11680763
2-Methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 349436
2-Amino-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 97273

Frequently Asked Questions

What is the IUPAC name of isoquinoline-1,3,4-trione?
The IUPAC name of isoquinoline-1,3,4-trione (CID 10640) is isoquinoline-1,3,4-trione.
What is the SMILES notation for isoquinoline-1,3,4-trione?
The canonical SMILES for isoquinoline-1,3,4-trione is O=C1NC(=O)c2ccccc2C1=O.
What is the InChIKey of isoquinoline-1,3,4-trione?
The InChIKey is YIOFGHHAURBGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13).
What are the key properties of isoquinoline-1,3,4-trione?
isoquinoline-1,3,4-trione has a molecular weight of 175.14 g/mol, XLogP of 0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-1,3,4-trione is sourced from PubChem (CID 10640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).