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CID 39222490

PubChem CID
39222490
Structure
CID 39222490_small.png
Molecular Formula
Status
Non-live
Molecular Weight
252.29 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39222490.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1-methylpiperidin-1-ium-4-yl)oxy-5-nitroaniline

2.1.2 InChI

InChI=1S/C12H17N3O3/c1-14-6-4-10(5-7-14)18-12-3-2-9(15(16)17)8-11(12)13/h2-3,8,10H,4-7,13H2,1H3/p+1

2.1.3 InChIKey

LNOHAOCNSAQYAC-UHFFFAOYSA-O

2.1.4 SMILES

C[NH+]1CCC(CC1)OC2=C(C=C(C=C2)[N+](=O)[O-])N

2.2 Molecular Formula

C12H18N3O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
252.29 g/mol
Property Name
XLogP3
Property Value
2.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
252.13481644 g/mol
Property Name
Monoisotopic Mass
Property Value
252.13481644 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.5 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
287
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