gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione

C12H7GdNO3 — CID 174736073

IUPACgadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1O.[Gd]
InChIInChI=1S/C12H7NO3.Gd/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16;/h1-6,16H;
InChIKeyXPYCRTZTYSEMBK-UHFFFAOYSA-N
MW370.44 g/mol
LogP1.83
Rot. Bonds

About gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione

gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione (PubChem CID 174736073) has the molecular formula C12H7GdNO3 and a molecular weight of 370.44 g/mol. Its IUPAC name is gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Namegadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
PubChem CID174736073
Molecular FormulaC12H7GdNO3
Molecular Weight370.44 g/mol
Exact Mass370.97
IUPAC Namegadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1O.[Gd]
InChIInChI=1S/C12H7NO3.Gd/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16;/h1-6,16H;
InChIKeyXPYCRTZTYSEMBK-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
2-hydroxyisoindole-1,3-dione
CID 66775726
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;terbium
CID 58019216
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)
CID 58019231
CID 66974961
CID 66974961
azane;2-hydroxyisoindole-1,3-dione
CID 67653341
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 102145089
2-hydroxy-4-propoxybenzo[de]isoquinoline-1,3-dione
CID 163206395
2-methanidyl-3-methanidyliminobenzo[de]isoquinolin-1-one;tungsten(2+)
CID 58701287
2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione
CID 102336570
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 132965970

Frequently Asked Questions

What is the IUPAC name of gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione (CID 174736073) is gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1O.[Gd].
What is the InChIKey of gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is XPYCRTZTYSEMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3.Gd/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16;/h1-6,16H;.
What are the key properties of gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione?
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 370.44 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 174736073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).