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CID 36689933

PubChem CID
36689933
Structure
CID 36689933_small.png
Molecular Formula
Status
Non-live
Molecular Weight
317.1 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 36689933.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-chloro-2-(4-chlorophenyl)quinoline-4-carboxylate

2.1.2 InChI

InChI=1S/C16H9Cl2NO2/c17-10-6-4-9(5-7-10)14-8-12(16(20)21)11-2-1-3-13(18)15(11)19-14/h1-8H,(H,20,21)/p-1

2.1.3 InChIKey

UUDOWKIFSYBWBD-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC2=C(C(=C1)Cl)N=C(C=C2C(=O)[O-])C3=CC=C(C=C3)Cl

2.2 Molecular Formula

C16H8Cl2NO2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
317.1 g/mol
Property Name
XLogP3-AA
Property Value
5.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
315.9932089 g/mol
Property Name
Monoisotopic Mass
Property Value
315.9932089 g/mol
Property Name
Topological Polar Surface Area
Property Value
53 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
379
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
0
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