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CID 51399168

PubChem CID
51399168
Structure
CID 51399168_small.png
Molecular Formula
Status
Non-live
Molecular Weight
409.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51399168.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5E)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3-methoxyphenyl)-4,6-dioxopyrimidin-2-olate

2.1.2 InChI

InChI=1S/C20H18N4O6/c1-22(2)16-8-7-12(10-17(16)24(28)29)9-15-18(25)21-20(27)23(19(15)26)13-5-4-6-14(11-13)30-3/h4-11H,1-3H3,(H,21,25,27)/p-1/b15-9+

2.1.3 InChIKey

PSJCMMIUBKEUQJ-OQLLNIDSSA-M

2.1.4 SMILES

CN(C)C1=C(C=C(C=C1)/C=C/2\C(=O)N=C(N(C2=O)C3=CC(=CC=C3)OC)[O-])[N+](=O)[O-]

2.2 Molecular Formula

C20H17N4O6-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
409.4 g/mol
Property Name
XLogP3-AA
Property Value
3.6
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
4
Property Name
Exact Mass
Property Value
409.11480927 g/mol
Property Name
Monoisotopic Mass
Property Value
409.11480927 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
759
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
1
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