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CID 15619826

PubChem CID
15619826
Structure
CID 15619826_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
325.16 g/mol
Dates
  • Create:
    2007-02-12

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 15619826.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-bromo-7H-benzo[a]phenazin-5-one

2.1.2 InChI

InChI=1S/C16H9BrN2O/c17-13-15-14(9-5-1-2-6-10(9)16(13)20)18-11-7-3-4-8-12(11)19-15/h1-8,19H

2.1.3 InChIKey

SZMQEIBTUZCXEH-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C2C(=C1)C3=NC4=CC=CC=C4NC3=C(C2=O)Br

2.2 Molecular Formula

C16H9BrN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
325.16 g/mol
Property Name
XLogP3-AA
Property Value
3.8
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
0
Property Name
Exact Mass
Property Value
323.98983 g/mol
Property Name
Monoisotopic Mass
Property Value
323.98983 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.5 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
511
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