2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione

C14H13NO3 — CID 11230315

IUPAC2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione
SMILES[2H]C1=C([2H])C(ON2C(=O)c3ccccc3C2=O)CCC1
InChIInChI=1S/C14H13NO3/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h2,4-6,8-10H,1,3,7H2/i2D,6D
InChIKeyQXFTXVXMRKJENL-ZJTJSSCZSA-N
MW245.27 g/mol
LogP2.32
Rot. Bonds2

About 2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione

2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione (PubChem CID 11230315) has the molecular formula C14H13NO3 and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione
PubChem CID11230315
Molecular FormulaC14H13NO3
Molecular Weight245.27 g/mol
Exact Mass245.10
IUPAC Name2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione
SMILES[2H]C1=C([2H])C(ON2C(=O)c3ccccc3C2=O)CCC1
InChIInChI=1S/C14H13NO3/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h2,4-6,8-10H,1,3,7H2/i2D,6D
InChIKeyQXFTXVXMRKJENL-ZJTJSSCZSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)oxy]isoindole-1,3-dione
CID 10826510
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-aminooxyisoindole-1,3-dione
CID 89054763
2-cyclodecylisoindole-1,3-dione
CID 123786237
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
2-[(1R)-cyclohept-2-en-1-yl]isoindole-1,3-dione
CID 70982058
2-pent-2-enoxyisoindole-1,3-dione
CID 59905208
CID 58635188
CID 58635188
2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 22858648
2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
CID 135060706
(1,3-dioxoisoindol-2-yl) 4-fluorocyclohexane-1-carboxylate
CID 162341521

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione?
The IUPAC name of 2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione (CID 11230315) is 2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione?
The canonical SMILES for 2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione is [2H]C1=C([2H])C(ON2C(=O)c3ccccc3C2=O)CCC1.
What is the InChIKey of 2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione?
The InChIKey is QXFTXVXMRKJENL-ZJTJSSCZSA-N. The full InChI is InChI=1S/C14H13NO3/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h2,4-6,8-10H,1,3,7H2/i2D,6D.
What are the key properties of 2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione?
2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione has a molecular weight of 245.27 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dideuteriocyclohex-2-en-1-yl)oxyisoindole-1,3-dione is sourced from PubChem (CID 11230315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).