CID 39222490
PubChem CID
39222490
Structure
Molecular Formula
Status
Non-live
Molecular Weight
252.29 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
2-(1-methylpiperidin-1-ium-4-yl)oxy-5-nitroaniline
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
LNOHAOCNSAQYAC-UHFFFAOYSA-O
C[NH+]1CCC(CC1)OC2=C(C=C(C=C2)[N+](=O)[O-])N
C12H18N3O3+
Property Name
Property Value
Reference
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
Old substance
CONTENTS