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CID 28527771

PubChem CID
28527771
Structure
CID 28527771_small.png
Molecular Formula
Status
Non-live
Molecular Weight
327.20 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28527771.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-N-(4-bromo-2-nitrophenyl)-1-azoniabicyclo[2.2.2]octan-3-amine

2.1.2 InChI

InChI=1S/C13H16BrN3O2/c14-10-1-2-11(13(7-10)17(18)19)15-12-8-16-5-3-9(12)4-6-16/h1-2,7,9,12,15H,3-6,8H2/p+1/t12-/m1/s1

2.1.3 InChIKey

KHDCMNPWGOFBCJ-GFCCVEGCSA-O

2.1.4 SMILES

C1C[NH+]2CCC1[C@@H](C2)NC3=C(C=C(C=C3)Br)[N+](=O)[O-]

2.2 Molecular Formula

C13H17BrN3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
327.20 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
326.05041 g/mol
Property Name
Monoisotopic Mass
Property Value
326.05041 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.3 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
341
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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