4,5-dihydroisoquinoline-1,6-dione

C9H7NO2 — CID 69288659

IUPAC4,5-dihydroisoquinoline-1,6-dione
SMILESO=C1C=CC2=C(CC=NC2=O)C1
InChIInChI=1S/C9H7NO2/c11-7-1-2-8-6(5-7)3-4-10-9(8)12/h1-2,4H,3,5H2
InChIKeyDAHMFRQBBQPFOT-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.81
Rot. Bonds

About 4,5-dihydroisoquinoline-1,6-dione

4,5-dihydroisoquinoline-1,6-dione (PubChem CID 69288659) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4,5-dihydroisoquinoline-1,6-dione.

Molecular Properties

Compound Name4,5-dihydroisoquinoline-1,6-dione
PubChem CID69288659
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name4,5-dihydroisoquinoline-1,6-dione
SMILESO=C1C=CC2=C(CC=NC2=O)C1
InChIInChI=1S/C9H7NO2/c11-7-1-2-8-6(5-7)3-4-10-9(8)12/h1-2,4H,3,5H2
InChIKeyDAHMFRQBBQPFOT-UHFFFAOYSA-N
XLogP0.81
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,5-dihydroisoquinoline-1,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroisoquinoline-1,6-dione?
The IUPAC name of 4,5-dihydroisoquinoline-1,6-dione (CID 69288659) is 4,5-dihydroisoquinoline-1,6-dione.
What is the SMILES notation for 4,5-dihydroisoquinoline-1,6-dione?
The canonical SMILES for 4,5-dihydroisoquinoline-1,6-dione is O=C1C=CC2=C(CC=NC2=O)C1.
What is the InChIKey of 4,5-dihydroisoquinoline-1,6-dione?
The InChIKey is DAHMFRQBBQPFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-7-1-2-8-6(5-7)3-4-10-9(8)12/h1-2,4H,3,5H2.
What are the key properties of 4,5-dihydroisoquinoline-1,6-dione?
4,5-dihydroisoquinoline-1,6-dione has a molecular weight of 161.16 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroisoquinoline-1,6-dione is sourced from PubChem (CID 69288659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).