(1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate

C28H18N2O10 — CID 139087087

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate
SMILESCOC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.COC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/2C14H9NO5/c2*1-19-14(18)20-15-12(16)9-6-2-4-8-5-3-7-10(11(8)9)13(15)17/h2*2-7H,1H3
InChIKeyZECYTZKNCAFEKZ-UHFFFAOYSA-N
MW542.46 g/mol
LogP4.27
Rot. Bonds2

About (1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate

(1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate (PubChem CID 139087087) has the molecular formula C28H18N2O10 and a molecular weight of 542.46 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate
PubChem CID139087087
Molecular FormulaC28H18N2O10
Molecular Weight542.46 g/mol
Exact Mass542.10
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate
SMILESCOC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.COC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/2C14H9NO5/c2*1-19-14(18)20-15-12(16)9-6-2-4-8-5-3-7-10(11(8)9)13(15)17/h2*2-7H,1H3
InChIKeyZECYTZKNCAFEKZ-UHFFFAOYSA-N
XLogP4.27
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Naftalofos
CID 15148
Perylenediimide
CID 66475
2,9-dimethylanthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
CID 79657
3-(1,3-Dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10440396
15-[3-[3-(14,16-Dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)propyl-methylamino]propyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10841360
(1,3-Dioxobenzo[de]isoquinolin-2-yl) acetate
CID 304928
Ptcdi-C8
CID 10722480
2,9-Dihexylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)tetrone
CID 12662880
Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(2-phenylethyl)-
CID 105396
3-(1,3-Dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-ammonio]hexyl]-dimethyl-ammonium
CID 405252
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
CID 2891734
2-[2-[4-(2,2-Diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 3338614

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate (CID 139087087) is (1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate is COC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.COC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate?
The InChIKey is ZECYTZKNCAFEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H9NO5/c2*1-19-14(18)20-15-12(16)9-6-2-4-8-5-3-7-10(11(8)9)13(15)17/h2*2-7H,1H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate has a molecular weight of 542.46 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) methyl carbonate is sourced from PubChem (CID 139087087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).