6,7-dideuteriobenzo[de]isoquinoline-1,3-dione

C12H7NO2 — CID 10774367

IUPAC6,7-dideuteriobenzo[de]isoquinoline-1,3-dione
SMILES[2H]c1ccc2c3c(ccc([2H])c13)C(=O)NC2=O
InChIInChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)/i3D,4D
InChIKeyXJHABGPPCLHLLV-NMQOAUCRSA-N
MW199.21 g/mol
LogP1.72
Rot. Bonds

About 6,7-dideuteriobenzo[de]isoquinoline-1,3-dione

6,7-dideuteriobenzo[de]isoquinoline-1,3-dione (PubChem CID 10774367) has the molecular formula C12H7NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 6,7-dideuteriobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6,7-dideuteriobenzo[de]isoquinoline-1,3-dione
PubChem CID10774367
Molecular FormulaC12H7NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name6,7-dideuteriobenzo[de]isoquinoline-1,3-dione
SMILES[2H]c1ccc2c3c(ccc([2H])c13)C(=O)NC2=O
InChIInChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)/i3D,4D
InChIKeyXJHABGPPCLHLLV-NMQOAUCRSA-N
XLogP1.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dideuteriobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6,7-dideuteriobenzo[de]isoquinoline-1,3-dione (CID 10774367) is 6,7-dideuteriobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6,7-dideuteriobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6,7-dideuteriobenzo[de]isoquinoline-1,3-dione is [2H]c1ccc2c3c(ccc([2H])c13)C(=O)NC2=O.
What is the InChIKey of 6,7-dideuteriobenzo[de]isoquinoline-1,3-dione?
The InChIKey is XJHABGPPCLHLLV-NMQOAUCRSA-N. The full InChI is InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)/i3D,4D.
What are the key properties of 6,7-dideuteriobenzo[de]isoquinoline-1,3-dione?
6,7-dideuteriobenzo[de]isoquinoline-1,3-dione has a molecular weight of 199.21 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dideuteriobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 10774367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).