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CID 26597419

PubChem CID
26597419
Structure
CID 26597419_small.png
Molecular Formula
Status
Non-live
Molecular Weight
292.24 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26597419.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-carboxylato-2-nitrophenyl)piperidine-4-carboxylate

2.1.2 InChI

InChI=1S/C13H14N2O6/c16-12(17)8-3-5-14(6-4-8)10-2-1-9(13(18)19)7-11(10)15(20)21/h1-2,7-8H,3-6H2,(H,16,17)(H,18,19)/p-2

2.1.3 InChIKey

DGUKSCGEXKTNIL-UHFFFAOYSA-L

2.1.4 SMILES

C1CN(CCC1C(=O)[O-])C2=C(C=C(C=C2)C(=O)[O-])[N+](=O)[O-]

2.2 Molecular Formula

C13H12N2O6-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
292.24 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
292.06953611 g/mol
Property Name
Monoisotopic Mass
Property Value
292.06953611 g/mol
Property Name
Topological Polar Surface Area
Property Value
129 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
416
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS