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CID 5850813

PubChem CID
5850813
Structure
CID 5850813_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
383.3 g/mol
Dates
  • Create:
    2005-09-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5850813.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(E)-(1-ethyl-2-oxoindol-3-ylidene)amino]-3,5-dinitrobenzamide

2.1.2 InChI

InChI=1S/C17H13N5O6/c1-2-20-14-6-4-3-5-13(14)15(17(20)24)18-19-16(23)10-7-11(21(25)26)9-12(8-10)22(27)28/h3-9H,2H2,1H3,(H,19,23)/b18-15+

2.1.3 InChIKey

MUMLYGMIKIRRQH-OBGWFSINSA-N

2.1.4 SMILES

CCN1C2=CC=CC=C2/C(=N\NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])/C1=O

2.2 Molecular Formula

C17H13N5O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
383.3 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
383.08658315 g/mol
Property Name
Monoisotopic Mass
Property Value
383.08658315 g/mol
Property Name
Topological Polar Surface Area
Property Value
153 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
677
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