4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile

C24H10N4O5 — CID 91316415

IUPAC4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)C(=O)C(N2C(=O)c3ccccc3C2=O)=C(N2Cc3ccccc3C2=O)C1=O
InChIInChI=1S/C24H10N4O5/c25-9-16-17(10-26)21(30)19(28-23(32)14-7-3-4-8-15(14)24(28)33)18(20(16)29)27-11-12-5-1-2-6-13(12)22(27)31/h1-8H,11H2
InChIKeyBQELNARHWIPCTK-UHFFFAOYSA-N
MW434.37 g/mol
LogP1.65
Rot. Bonds2

About 4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile

4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 91316415) has the molecular formula C24H10N4O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile
PubChem CID91316415
Molecular FormulaC24H10N4O5
Molecular Weight434.37 g/mol
Exact Mass434.07
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)C(=O)C(N2C(=O)c3ccccc3C2=O)=C(N2Cc3ccccc3C2=O)C1=O
InChIInChI=1S/C24H10N4O5/c25-9-16-17(10-26)21(30)19(28-23(32)14-7-3-4-8-15(14)24(28)33)18(20(16)29)27-11-12-5-1-2-6-13(12)22(27)31/h1-8H,11H2
InChIKeyBQELNARHWIPCTK-UHFFFAOYSA-N
XLogP1.65
TPSA139.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione
CID 168517450
2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione
CID 13330620
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile
CID 11783709
3-oxoindene-1,2-dicarbonitrile
CID 154003103
2-stannyl-3H-isoindol-1-one
CID 151195244
2-(4-isocyanatophenyl)-3H-isoindol-1-one
CID 169353440
2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile
CID 43089357
9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-10,11-dione
CID 66552597
5H-isoindolo[2,3-b]isoquinolin-7-one
CID 11817150
2-bromo-3H-isoindol-1-one
CID 86611253
2-(2,3-dichlorophenyl)-3H-isoindol-1-one
CID 842632

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile (CID 91316415) is 4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile is N#CC1=C(C#N)C(=O)C(N2C(=O)c3ccccc3C2=O)=C(N2Cc3ccccc3C2=O)C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile?
The InChIKey is BQELNARHWIPCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10N4O5/c25-9-16-17(10-26)21(30)19(28-23(32)14-7-3-4-8-15(14)24(28)33)18(20(16)29)27-11-12-5-1-2-6-13(12)22(27)31/h1-8H,11H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile?
4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 434.37 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-3,6-dioxo-5-(3-oxo-1H-isoindol-2-yl)cyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 91316415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).