isoquinoline-3,4-dione

C9H5NO2 — CID 57252466

IUPACisoquinoline-3,4-dione
SMILESO=C1N=Cc2ccccc2C1=O
InChIInChI=1S/C9H5NO2/c11-8-7-4-2-1-3-6(7)5-10-9(8)12/h1-5H
InChIKeyFJTRNUFGAQCIKT-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.83
Rot. Bonds

About isoquinoline-3,4-dione

isoquinoline-3,4-dione (PubChem CID 57252466) has the molecular formula C9H5NO2 and a molecular weight of 159.14 g/mol. Its IUPAC name is isoquinoline-3,4-dione.

Molecular Properties

Compound Nameisoquinoline-3,4-dione
PubChem CID57252466
Molecular FormulaC9H5NO2
Molecular Weight159.14 g/mol
Exact Mass159.03
IUPAC Nameisoquinoline-3,4-dione
SMILESO=C1N=Cc2ccccc2C1=O
InChIInChI=1S/C9H5NO2/c11-8-7-4-2-1-3-6(7)5-10-9(8)12/h1-5H
InChIKeyFJTRNUFGAQCIKT-UHFFFAOYSA-N
XLogP0.83
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-3,4-dione?
The IUPAC name of isoquinoline-3,4-dione (CID 57252466) is isoquinoline-3,4-dione.
What is the SMILES notation for isoquinoline-3,4-dione?
The canonical SMILES for isoquinoline-3,4-dione is O=C1N=Cc2ccccc2C1=O.
What is the InChIKey of isoquinoline-3,4-dione?
The InChIKey is FJTRNUFGAQCIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2/c11-8-7-4-2-1-3-6(7)5-10-9(8)12/h1-5H.
What are the key properties of isoquinoline-3,4-dione?
isoquinoline-3,4-dione has a molecular weight of 159.14 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-3,4-dione is sourced from PubChem (CID 57252466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).