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CID 9674515

PubChem CID
9674515
Structure
CID 9674515_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
396.4 g/mol
Dates
  • Create:
    2006-10-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 9674515.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-(1-butyl-5-methoxy-2-oxoindol-3-ylidene)amino]-4-nitrobenzamide

2.1.2 InChI

InChI=1S/C20H20N4O5/c1-3-4-11-23-17-10-9-15(29-2)12-16(17)18(20(23)26)21-22-19(25)13-5-7-14(8-6-13)24(27)28/h5-10,12H,3-4,11H2,1-2H3,(H,22,25)/b21-18-

2.1.3 InChIKey

RBEJRSWSQFEHEZ-UZYVYHOESA-N

2.1.4 SMILES

CCCCN1C2=C(C=C(C=C2)OC)/C(=N/NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])/C1=O

2.2 Molecular Formula

C20H20N4O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
396.4 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
396.14336975 g/mol
Property Name
Monoisotopic Mass
Property Value
396.14336975 g/mol
Property Name
Topological Polar Surface Area
Property Value
117 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
654
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