isoquinoline-1,4-dione

C9H5NO2 — CID 45072016

IUPACisoquinoline-1,4-dione
SMILESO=C1C=NC(=O)c2ccccc21
InChIInChI=1S/C9H5NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5H
InChIKeyAEGLYZOILDLYDV-UHFFFAOYSA-N
MW159.14 g/mol
LogP1.09
Rot. Bonds

About isoquinoline-1,4-dione

isoquinoline-1,4-dione (PubChem CID 45072016) has the molecular formula C9H5NO2 and a molecular weight of 159.14 g/mol. Its IUPAC name is isoquinoline-1,4-dione.

Molecular Properties

Compound Nameisoquinoline-1,4-dione
PubChem CID45072016
Molecular FormulaC9H5NO2
Molecular Weight159.14 g/mol
Exact Mass159.03
IUPAC Nameisoquinoline-1,4-dione
SMILESO=C1C=NC(=O)c2ccccc21
InChIInChI=1S/C9H5NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5H
InChIKeyAEGLYZOILDLYDV-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-1,4-dione?
The IUPAC name of isoquinoline-1,4-dione (CID 45072016) is isoquinoline-1,4-dione.
What is the SMILES notation for isoquinoline-1,4-dione?
The canonical SMILES for isoquinoline-1,4-dione is O=C1C=NC(=O)c2ccccc21.
What is the InChIKey of isoquinoline-1,4-dione?
The InChIKey is AEGLYZOILDLYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5H.
What are the key properties of isoquinoline-1,4-dione?
isoquinoline-1,4-dione has a molecular weight of 159.14 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-1,4-dione is sourced from PubChem (CID 45072016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).