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CID 5462918

PubChem CID
5462918
Structure
CID 5462918_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
265.31 g/mol
Dates
  • Create:
    2005-03-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5462918.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6E)-6-[(2-methyl-2-pentylhydrazinyl)methylidene]-4-nitrocyclohexa-2,4-dien-1-one

2.1.2 InChI

InChI=1S/C13H19N3O3/c1-3-4-5-8-15(2)14-10-11-9-12(16(18)19)6-7-13(11)17/h6-7,9-10,14H,3-5,8H2,1-2H3/b11-10+

2.1.3 InChIKey

CANZMXZLWGRTHR-ZHACJKMWSA-N

2.1.4 SMILES

CCCCCN(C)N/C=C/1\C=C(C=CC1=O)[N+](=O)[O-]

2.2 Molecular Formula

C13H19N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
265.31 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
265.14264148 g/mol
Property Name
Monoisotopic Mass
Property Value
265.14264148 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
433
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