2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione

C19H11NO3 — CID 59970412

IUPAC2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione
SMILES[2H]C(=O)c1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C19H11NO3/c21-11-12-4-1-7-14(10-12)20-18(22)15-8-2-5-13-6-3-9-16(17(13)15)19(20)23/h1-11H/i11D
InChIKeyCFIYJKGPJVAZBS-WORMITQPSA-N
MW302.31 g/mol
LogP3.45
Rot. Bonds2

About 2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione

2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 59970412) has the molecular formula C19H11NO3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID59970412
Molecular FormulaC19H11NO3
Molecular Weight302.31 g/mol
Exact Mass302.08
IUPAC Name2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione
SMILES[2H]C(=O)c1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C19H11NO3/c21-11-12-4-1-7-14(10-12)20-18(22)15-8-2-5-13-6-3-9-16(17(13)15)19(20)23/h1-11H/i11D
InChIKeyCFIYJKGPJVAZBS-WORMITQPSA-N
XLogP3.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(hydroxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102469897
1-(3-ethenylphenyl)-2-oxobenzo[cd]indole-7-carbaldehyde
CID 58320746
2-[4-[6-[2-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]naphthalen-2-yl]ethenyl]naphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 72565697
2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 682010
ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 91034571
2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione
CID 123241495
2-dibenzofuran-3-ylbenzo[de]isoquinoline-1,3-dione
CID 2876619
6,13-dinaphthalen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132869360
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 132965970
2-(2-phenylethenyl)benzo[de]isoquinoline-1,3-dione
CID 73321848
2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione
CID 5337768
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569

Frequently Asked Questions

What is the IUPAC name of 2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione (CID 59970412) is 2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione is [2H]C(=O)c1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1.
What is the InChIKey of 2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is CFIYJKGPJVAZBS-WORMITQPSA-N. The full InChI is InChI=1S/C19H11NO3/c21-11-12-4-1-7-14(10-12)20-18(22)15-8-2-5-13-6-3-9-16(17(13)15)19(20)23/h1-11H/i11D.
What are the key properties of 2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione?
2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 302.31 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 59970412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).