2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione

C14H10N2O6 — CID 159665010

IUPAC2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)C1
InChIInChI=1S/C14H10N2O6/c17-7-4-5-9(11(18)6-7)15-13(19)8-2-1-3-10(16(21)22)12(8)14(15)20/h1-3,9H,4-6H2
InChIKeyIUHGFMHYNNOZIU-UHFFFAOYSA-N
MW302.24 g/mol
LogP0.88
Rot. Bonds2

About 2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione (PubChem CID 159665010) has the molecular formula C14H10N2O6 and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
PubChem CID159665010
Molecular FormulaC14H10N2O6
Molecular Weight302.24 g/mol
Exact Mass302.05
IUPAC Name2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)C1
InChIInChI=1S/C14H10N2O6/c17-7-4-5-9(11(18)6-7)15-13(19)8-2-1-3-10(16(21)22)12(8)14(15)20/h1-3,9H,4-6H2
InChIKeyIUHGFMHYNNOZIU-UHFFFAOYSA-N
XLogP0.88
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione with MolForge

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Related Compounds

4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione
CID 149005711
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 20581734
4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
CID 159073499
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
CID 58307217
2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
CID 157384519
2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione
CID 58307183
2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione
CID 151015971
2-(2,4-dioxocyclohexyl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 162264033
3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione
CID 157439553
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione (CID 159665010) is 2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)C1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione?
The InChIKey is IUHGFMHYNNOZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6/c17-7-4-5-9(11(18)6-7)15-13(19)8-2-1-3-10(16(21)22)12(8)14(15)20/h1-3,9H,4-6H2.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione has a molecular weight of 302.24 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 159665010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).