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CID 29014987

PubChem CID
29014987
Structure
CID 29014987_small.png
Molecular Formula
Status
Non-live
Molecular Weight
414.94 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29014987.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclopropyl-[2-(2,4,6-tribromophenoxy)ethyl]azanium

2.1.2 InChI

InChI=1S/C11H12Br3NO/c12-7-5-9(13)11(10(14)6-7)16-4-3-15-8-1-2-8/h5-6,8,15H,1-4H2/p+1

2.1.3 InChIKey

LIGKZGAUFNFAOU-UHFFFAOYSA-O

2.1.4 SMILES

C1CC1[NH2+]CCOC2=C(C=C(C=C2Br)Br)Br

2.2 Molecular Formula

C11H13Br3NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
414.94 g/mol
Property Name
XLogP3
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
413.85268 g/mol
Property Name
Monoisotopic Mass
Property Value
411.85473 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
213
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