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1,3-Dioxoisoindolin-2-yl cyclohexanecarboxylate

CAT: 0127-OR1024681-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
126812-30-4
Synonyms
(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate
Purity
97%
Smiles
C1CCC(CC1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O

Chemical Information

1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl cyclohexanecarboxylate
CAS Number126812-30-4
PubChem CID704835
IUPAC Name(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate
Molecular FormulaC15H15NO4
Molecular Weight273.28
XLogP3.1
Topological Polar Surface Area63.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity404
SMILES
C1CCC(CC1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C15H15NO4/c17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
InChIKey
VXTXIRMTGIZWEI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl cyclohexanecarboxylate
CAS: 126812-30-4
CID: 704835
Formula: C15H15NO4
MW: 273.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight273.28
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass273.10010796
Monoisotopic Mass273.10010796
Topological Polar Surface Area63.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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