2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione

C14H11NO4 — CID 46914397

IUPAC2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione
SMILESO=C1C=C[C@@H](O)[C@H](N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C14H11NO4/c16-8-5-6-12(17)11(7-8)15-13(18)9-3-1-2-4-10(9)14(15)19/h1-6,11-12,17H,7H2/t11-,12-/m1/s1
InChIKeyRRUSTRIJXZXVBM-VXGBXAGGSA-N
MW257.25 g/mol
LogP0.54
Rot. Bonds1

About 2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione

2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione (PubChem CID 46914397) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione
PubChem CID46914397
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione
SMILESO=C1C=C[C@@H](O)[C@H](N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C14H11NO4/c16-8-5-6-12(17)11(7-8)15-13(18)9-3-1-2-4-10(9)14(15)19/h1-6,11-12,17H,7H2/t11-,12-/m1/s1
InChIKeyRRUSTRIJXZXVBM-VXGBXAGGSA-N
XLogP0.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione with MolForge

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Related Compounds

(4S,5R)-4-hydroxy-5-methylcyclohex-2-en-1-one
CID 11693909
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione
CID 175743610
2-[(1R,2R,3R,5R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione
CID 134465551
2-(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)isoindole-1,3-dione
CID 118387975
(2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid
CID 59827282
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 11906128
2-(4-methylpyrrolidin-3-yl)isoindole-1,3-dione
CID 58030165
2-(2-bicyclo[2.2.1]hept-5-enyl)isoindole-1,3-dione
CID 22573145
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 1296952
2-hydroxyisoindole-1,3-dione
CID 66775726

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione (CID 46914397) is 2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione is O=C1C=C[C@@H](O)[C@H](N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione?
The InChIKey is RRUSTRIJXZXVBM-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H11NO4/c16-8-5-6-12(17)11(7-8)15-13(18)9-3-1-2-4-10(9)14(15)19/h1-6,11-12,17H,7H2/t11-,12-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione?
2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione has a molecular weight of 257.25 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 46914397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).