(1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate

C14H11NO5 — CID 170730481

IUPAC(1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate
SMILESO=C1c2ccccc2C(=O)N1OC(=O)C12COC(C1)C2
InChIInChI=1S/C14H11NO5/c16-11-9-3-1-2-4-10(9)12(17)15(11)20-13(18)14-5-8(6-14)19-7-14/h1-4,8H,5-7H2
InChIKeyWQVCTYPAIARRRG-UHFFFAOYSA-N
MW273.24 g/mol
LogP0.92
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate

(1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate (PubChem CID 170730481) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate
PubChem CID170730481
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate
SMILESO=C1c2ccccc2C(=O)N1OC(=O)C12COC(C1)C2
InChIInChI=1S/C14H11NO5/c16-11-9-3-1-2-4-10(9)12(17)15(11)20-13(18)14-5-8(6-14)19-7-14/h1-4,8H,5-7H2
InChIKeyWQVCTYPAIARRRG-UHFFFAOYSA-N
XLogP0.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate
CID 153315420
(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 154727003
(1,3-dioxoisoindol-2-yl) 1-methylcyclopentane-1-carboxylate
CID 142436740
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
CID 177047488
(1,3-dioxoisoindol-2-yl) 3-fluorocyclobutane-1-carboxylate
CID 162341549
(1,3-dioxoisoindol-2-yl) 4-fluorocyclohexane-1-carboxylate
CID 162341521
(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate
CID 171104193
2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate
CID 178202360
(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate
CID 148996664
(1,3-dioxoisoindol-2-yl) 2-bromobenzoate
CID 132508616

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate (CID 170730481) is (1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate is O=C1c2ccccc2C(=O)N1OC(=O)C12COC(C1)C2.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The InChIKey is WQVCTYPAIARRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c16-11-9-3-1-2-4-10(9)12(17)15(11)20-13(18)14-5-8(6-14)19-7-14/h1-4,8H,5-7H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate?
(1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate has a molecular weight of 273.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate is sourced from PubChem (CID 170730481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).