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CID 9581491

PubChem CID
9581491
Structure
CID 9581491_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
440.2 g/mol
Dates
  • Create:
    2006-10-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 9581491.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C19H14BrN5O3/c1-25-13-5-3-2-4-12(13)17(26)14(19(25)28)15-16(18(27)24-22-15)23-21-11-8-6-10(20)7-9-11/h2-9,21-22H,1H3,(H,24,27)/b15-14+,23-16-

2.1.3 InChIKey

HDNXVXJLBNFEGJ-WGPCLECKSA-N

2.1.4 SMILES

CN1C2=CC=CC=C2C(=O)/C(=C\3/C(=N/NC4=CC=C(C=C4)Br)/C(=O)NN3)/C1=O

2.2 Molecular Formula

C19H14BrN5O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
440.2 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
439.02800 g/mol
Property Name
Monoisotopic Mass
Property Value
439.02800 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
757
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
2
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