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CID 6785880

PubChem CID
6785880
Structure
CID 6785880_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
395.8 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6785880.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4-[(2-chlorophenyl)hydrazinylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione

2.1.2 InChI

InChI=1S/C19H14ClN5O3/c1-25-13-9-5-2-6-10(13)17(26)14(19(25)28)15-16(18(27)24-22-15)23-21-12-8-4-3-7-11(12)20/h2-9,21-22H,1H3,(H,24,27)

2.1.3 InChIKey

SMCDIQRZATWGII-UHFFFAOYSA-N

2.1.4 SMILES

CN1C2=CC=CC=C2C(=O)C(=C3C(=NNC4=CC=CC=C4Cl)C(=O)NN3)C1=O

2.2 Molecular Formula

C19H14ClN5O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
395.8 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
395.0785170 g/mol
Property Name
Monoisotopic Mass
Property Value
395.0785170 g/mol
Property Name
Topological Polar Surface Area
Property Value
103 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
765
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
2
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS