2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione

C14H11NO5 — CID 161197448

IUPAC2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)C1
InChIInChI=1S/C14H11NO5/c16-7-1-3-9-10(5-7)14(20)15(13(9)19)11-4-2-8(17)6-12(11)18/h1,3,5,11,16H,2,4,6H2
InChIKeyFUAONKBFCJBOMU-UHFFFAOYSA-N
MW273.24 g/mol
LogP0.68
Rot. Bonds1

About 2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione (PubChem CID 161197448) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
PubChem CID161197448
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)C1
InChIInChI=1S/C14H11NO5/c16-7-1-3-9-10(5-7)14(20)15(13(9)19)11-4-2-8(17)6-12(11)18/h1,3,5,11,16H,2,4,6H2
InChIKeyFUAONKBFCJBOMU-UHFFFAOYSA-N
XLogP0.68
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione
CID 148693545
5-hydroxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 142596962
2-(2,4-dioxocyclohexyl)-5-(3-ethylazetidin-1-yl)isoindole-1,3-dione
CID 159313667
5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 161470371
acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione
CID 163513241
5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 147267948
2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione
CID 157494391
azetidin-3-ylmethanol;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[3-(hydroxymethyl)azetidin-1-yl]isoindole-1,3-dione;methane
CID 163928721
4-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
CID 147199581
5-hydroxy-2-[4-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione
CID 171422461
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 159742435

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione (CID 161197448) is 2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)C1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione?
The InChIKey is FUAONKBFCJBOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c16-7-1-3-9-10(5-7)14(20)15(13(9)19)11-4-2-8(17)6-12(11)18/h1,3,5,11,16H,2,4,6H2.
What are the key properties of 2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione has a molecular weight of 273.24 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione is sourced from PubChem (CID 161197448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).