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CID 46405259

PubChem CID
46405259
Structure
CID 46405259_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
402.2 g/mol
Dates
  • Create:
    2010-07-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46405259.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-2-(6-bromo-4-oxo-1H-quinazolin-2-yl)-3-naphthalen-2-ylprop-2-enenitrile

2.1.2 InChI

InChI=1S/C21H12BrN3O/c22-17-7-8-19-18(11-17)21(26)25-20(24-19)16(12-23)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-11H,(H,24,25,26)/b16-10+

2.1.3 InChIKey

BAUFIDLSVUCRSH-MHWRWJLKSA-N

2.1.4 SMILES

C1=CC=C2C=C(C=CC2=C1)/C=C(\C#N)/C3=NC(=O)C4=C(N3)C=CC(=C4)Br

2.2 Molecular Formula

C21H12BrN3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
402.2 g/mol
Property Name
XLogP3-AA
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
401.01637 g/mol
Property Name
Monoisotopic Mass
Property Value
401.01637 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.3 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
676
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