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CID 5469254

PubChem CID
5469254
Structure
CID 5469254_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
352.2 g/mol
Dates
  • Create:
    2005-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5469254.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-(3-bromophenyl)-2-(4-oxo-1H-quinazolin-2-yl)prop-2-enenitrile

2.1.2 InChI

InChI=1S/C17H10BrN3O/c18-13-5-3-4-11(9-13)8-12(10-19)16-20-15-7-2-1-6-14(15)17(22)21-16/h1-9H,(H,20,21,22)/b12-8+

2.1.3 InChIKey

IMXUTGLJHOWVAQ-XYOKQWHBSA-N

2.1.4 SMILES

C1=CC=C2C(=C1)C(=O)N=C(N2)/C(=C/C3=CC(=CC=C3)Br)/C#N

2.2 Molecular Formula

C17H10BrN3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
352.2 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
351.00072 g/mol
Property Name
Monoisotopic Mass
Property Value
351.00072 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.3 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
559
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