2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione

C12H9NO4 — CID 121003419

IUPAC2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione
SMILESO=C1C[C@H](N2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C12H9NO4/c14-10-5-7(6-17-10)13-11(15)8-3-1-2-4-9(8)12(13)16/h1-4,7H,5-6H2/t7-/m0/s1
InChIKeyVWMWWMHTIKBOJA-ZETCQYMHSA-N
MW231.21 g/mol
LogP0.60
Rot. Bonds1

About 2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione

2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione (PubChem CID 121003419) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione
PubChem CID121003419
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione
SMILESO=C1C[C@H](N2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C12H9NO4/c14-10-5-7(6-17-10)13-11(15)8-3-1-2-4-9(8)12(13)16/h1-4,7H,5-6H2/t7-/m0/s1
InChIKeyVWMWWMHTIKBOJA-ZETCQYMHSA-N
XLogP0.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione
CID 176963407
2-cyclodecylisoindole-1,3-dione
CID 123786237
azane;2-(3-methoxycyclobutyl)isoindole-1,3-dione
CID 138706686
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde
CID 146503193
ethane;2-(1-methylpiperidin-4-yl)isoindole-1,3-dione
CID 90979720
2-cyclohex-3-en-1-ylisoindole-1,3-dione
CID 67304537
2-(trioxolan-4-yl)isoindole-1,3-dione
CID 91256491
4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carbaldehyde
CID 173386618
2-cyclohexylisoindole-1,3-dione;iodozinc(1+)
CID 87664820
2-[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]isoindole-1,3-dione
CID 140931544
2-(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)isoindole-1,3-dione
CID 118387975

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione (CID 121003419) is 2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione is O=C1C[C@H](N2C(=O)c3ccccc3C2=O)CO1.
What is the InChIKey of 2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione?
The InChIKey is VWMWWMHTIKBOJA-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H9NO4/c14-10-5-7(6-17-10)13-11(15)8-3-1-2-4-9(8)12(13)16/h1-4,7H,5-6H2/t7-/m0/s1.
What are the key properties of 2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione?
2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione has a molecular weight of 231.21 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 121003419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).