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CID 5528257

PubChem CID
5528257
Structure
CID 5528257_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
375.0 g/mol
Dates
  • Create:
    2005-07-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5528257.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6E)-2-bromo-4-chloro-6-[(3-chloro-4-methoxyanilino)methylidene]cyclohexa-2,4-dien-1-one

2.1.2 InChI

InChI=1S/C14H10BrCl2NO2/c1-20-13-3-2-10(6-12(13)17)18-7-8-4-9(16)5-11(15)14(8)19/h2-7,18H,1H3/b8-7+

2.1.3 InChIKey

OSRZNSAMLWGMNX-BQYQJAHWSA-N

2.1.4 SMILES

COC1=C(C=C(C=C1)N/C=C/2\C=C(C=C(C2=O)Br)Cl)Cl

2.2 Molecular Formula

C14H10BrCl2NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
375.0 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
372.92720 g/mol
Property Name
Monoisotopic Mass
Property Value
372.92720 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.3 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
488
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