3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione

C13H11NO5 — CID 153133719

IUPAC3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione
SMILESO=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)O1
InChIInChI=1S/C13H11NO5/c15-10-6-5-9(13(18)19-10)14-11(16)7-3-1-2-4-8(7)12(14)17/h1-4,9,11,16H,5-6H2
InChIKeyVXFZAIGNCZLCAQ-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.37
Rot. Bonds1

About 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione

3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione (PubChem CID 153133719) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione.

Molecular Properties

Compound Name3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione
PubChem CID153133719
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione
SMILESO=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)O1
InChIInChI=1S/C13H11NO5/c15-10-6-5-9(13(18)19-10)14-11(16)7-3-1-2-4-8(7)12(14)17/h1-4,9,11,16H,5-6H2
InChIKeyVXFZAIGNCZLCAQ-UHFFFAOYSA-N
XLogP0.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one
CID 155468762
(3R)-2-cyclohexyl-3-hydroxy-3H-isoindol-1-one
CID 41068708
(3S)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one
CID 124770676
(3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one
CID 7315793
3-hydroxy-2-[(3S,4R)-4-methylpyrrolidin-3-yl]-3H-isoindol-1-one
CID 90324221
1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione
CID 98152004
(2R,10bS)-2-hydroxy-2,3,4,10b-tetrahydro-1H-pyrido[1,2-b]isoindol-6-one
CID 101357421
2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 124537439
3-hydroxy-2-methoxy-3H-isoindol-1-one
CID 123451944
3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
CID 4616003
(5S)-5-hydroxy-5,12-dihydrophthalazino[3,2-b]phthalazine-7,14-dione
CID 162930504
1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
CID 102593110

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione?
The IUPAC name of 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione (CID 153133719) is 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione.
What is the SMILES notation for 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione?
The canonical SMILES for 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione is O=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)O1.
What is the InChIKey of 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione?
The InChIKey is VXFZAIGNCZLCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c15-10-6-5-9(13(18)19-10)14-11(16)7-3-1-2-4-8(7)12(14)17/h1-4,9,11,16H,5-6H2.
What are the key properties of 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione?
3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione has a molecular weight of 261.23 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione is sourced from PubChem (CID 153133719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).