benzo[de]isoquinoline-1,3-dione;nickel

C12H7NNiO2 — CID 175169723

IUPACbenzo[de]isoquinoline-1,3-dione;nickel
SMILESO=C1NC(=O)c2cccc3cccc1c23.[Ni]
InChIInChI=1S/C12H7NO2.Ni/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;/h1-6H,(H,13,14,15);
InChIKeyDTSYORPIABZBHH-UHFFFAOYSA-N
MW255.89 g/mol
LogP1.72
Rot. Bonds

About benzo[de]isoquinoline-1,3-dione;nickel

benzo[de]isoquinoline-1,3-dione;nickel (PubChem CID 175169723) has the molecular formula C12H7NNiO2 and a molecular weight of 255.89 g/mol. Its IUPAC name is benzo[de]isoquinoline-1,3-dione;nickel.

Molecular Properties

Compound Namebenzo[de]isoquinoline-1,3-dione;nickel
PubChem CID175169723
Molecular FormulaC12H7NNiO2
Molecular Weight255.89 g/mol
Exact Mass254.98
IUPAC Namebenzo[de]isoquinoline-1,3-dione;nickel
SMILESO=C1NC(=O)c2cccc3cccc1c23.[Ni]
InChIInChI=1S/C12H7NO2.Ni/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;/h1-6H,(H,13,14,15);
InChIKeyDTSYORPIABZBHH-UHFFFAOYSA-N
XLogP1.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.89
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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Related Compounds

benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine
CID 174839176
6,7-dideuteriobenzo[de]isoquinoline-1,3-dione
CID 10774367
benzo[de]isoquinoline-1,3-dione;pentane-1-thiol
CID 175340648
2-(1,3-dioxobenzo[de]isoquinolin-4-yl)benzo[de]isoquinoline-1,3-dione
CID 54485073
(1,3-dioxobenzo[de]isoquinolin-4-yl) thiohypochlorite
CID 88812913
benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene
CID 68548548
4-acetylbenzo[de]isoquinoline-1,3-dione
CID 66889339
4-(2-aminophenyl)benzo[de]isoquinoline-1,3-dione
CID 68917144
benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 87143881
17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione
CID 129177715
CID 158403573
CID 158403573
lithium isoindole-1,3-dione
CID 18764300

Frequently Asked Questions

What is the IUPAC name of benzo[de]isoquinoline-1,3-dione;nickel?
The IUPAC name of benzo[de]isoquinoline-1,3-dione;nickel (CID 175169723) is benzo[de]isoquinoline-1,3-dione;nickel.
What is the SMILES notation for benzo[de]isoquinoline-1,3-dione;nickel?
The canonical SMILES for benzo[de]isoquinoline-1,3-dione;nickel is O=C1NC(=O)c2cccc3cccc1c23.[Ni].
What is the InChIKey of benzo[de]isoquinoline-1,3-dione;nickel?
The InChIKey is DTSYORPIABZBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2.Ni/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;/h1-6H,(H,13,14,15);.
What are the key properties of benzo[de]isoquinoline-1,3-dione;nickel?
benzo[de]isoquinoline-1,3-dione;nickel has a molecular weight of 255.89 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 benzo[de]isoquinoline-1,3-dione;nickel is sourced from PubChem (CID 175169723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).