isoquinoline-4,6-dione

C9H5NO2 — CID 141062601

IUPACisoquinoline-4,6-dione
SMILESO=C1C=CC2=CN=CC(=O)C2=C1
InChIInChI=1S/C9H5NO2/c11-7-2-1-6-4-10-5-9(12)8(6)3-7/h1-5H
InChIKeyMQOZWFUSUARCHC-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.59
Rot. Bonds

About isoquinoline-4,6-dione

isoquinoline-4,6-dione (PubChem CID 141062601) has the molecular formula C9H5NO2 and a molecular weight of 159.14 g/mol. Its IUPAC name is isoquinoline-4,6-dione.

Molecular Properties

Compound Nameisoquinoline-4,6-dione
PubChem CID141062601
Molecular FormulaC9H5NO2
Molecular Weight159.14 g/mol
Exact Mass159.03
IUPAC Nameisoquinoline-4,6-dione
SMILESO=C1C=CC2=CN=CC(=O)C2=C1
InChIInChI=1S/C9H5NO2/c11-7-2-1-6-4-10-5-9(12)8(6)3-7/h1-5H
InChIKeyMQOZWFUSUARCHC-UHFFFAOYSA-N
XLogP0.59
TPSA46.50 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 ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-4,6-dione?
The IUPAC name of isoquinoline-4,6-dione (CID 141062601) is isoquinoline-4,6-dione.
What is the SMILES notation for isoquinoline-4,6-dione?
The canonical SMILES for isoquinoline-4,6-dione is O=C1C=CC2=CN=CC(=O)C2=C1.
What is the InChIKey of isoquinoline-4,6-dione?
The InChIKey is MQOZWFUSUARCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2/c11-7-2-1-6-4-10-5-9(12)8(6)3-7/h1-5H.
What are the key properties of isoquinoline-4,6-dione?
isoquinoline-4,6-dione has a molecular weight of 159.14 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-4,6-dione is sourced from PubChem (CID 141062601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).