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CID 25208123

PubChem CID
25208123
Structure
CID 25208123_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
281.66 g/mol
Dates
  • Create:
    2009-04-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25208123.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6Z)-2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one

2.1.2 InChI

InChI=1S/C13H9ClFNO3/c14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h1-6,16-17,19H/b8-6-

2.1.3 InChIKey

IEBJACOMZQEPOY-VURMDHGXSA-N

2.1.4 SMILES

C1=CC(=C(C=C1C2=C(C(=O)/C(=C\NO)/C=C2)Cl)F)O

2.2 Molecular Formula

C13H9ClFNO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
281.66 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
281.0254990 g/mol
Property Name
Monoisotopic Mass
Property Value
281.0254990 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.6A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
473
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