isoquinoline-5,8-dione

C9H5NO2 — CID 5766

IUPACisoquinoline-5,8-dione
SMILESO=C1C=CC(=O)c2cnccc21
InChIInChI=1S/C9H5NO2/c11-8-1-2-9(12)7-5-10-4-3-6(7)8/h1-5H
InChIKeyCUPFSRUOCULQSY-UHFFFAOYSA-N
MW159.14 g/mol
LogP1.02
Rot. Bonds

About isoquinoline-5,8-dione

isoquinoline-5,8-dione (PubChem CID 5766) has the molecular formula C9H5NO2 and a molecular weight of 159.14 g/mol. Its IUPAC name is isoquinoline-5,8-dione.

Molecular Properties

Compound Nameisoquinoline-5,8-dione
PubChem CID5766
Molecular FormulaC9H5NO2
Molecular Weight159.14 g/mol
Exact Mass159.03
IUPAC Nameisoquinoline-5,8-dione
SMILESO=C1C=CC(=O)c2cnccc21
InChIInChI=1S/C9H5NO2/c11-8-1-2-9(12)7-5-10-4-3-6(7)8/h1-5H
InChIKeyCUPFSRUOCULQSY-UHFFFAOYSA-N
XLogP1.02
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-5,8-dione?
The IUPAC name of isoquinoline-5,8-dione (CID 5766) is isoquinoline-5,8-dione.
What is the SMILES notation for isoquinoline-5,8-dione?
The canonical SMILES for isoquinoline-5,8-dione is O=C1C=CC(=O)c2cnccc21.
What is the InChIKey of isoquinoline-5,8-dione?
The InChIKey is CUPFSRUOCULQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2/c11-8-1-2-9(12)7-5-10-4-3-6(7)8/h1-5H.
What are the key properties of isoquinoline-5,8-dione?
isoquinoline-5,8-dione has a molecular weight of 159.14 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-5,8-dione is sourced from PubChem (CID 5766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).