An official website of the United States government

CID 10564465

PubChem CID
10564465
Structure
CID 10564465_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
277.28 g/mol
Dates
  • Create:
    2006-10-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 10564465.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(8-methoxy-4-oxo-1H-quinazolin-2-yl)benzonitrile

2.1.2 InChI

InChI=1S/C16H11N3O2/c1-21-13-4-2-3-12-14(13)18-15(19-16(12)20)11-7-5-10(9-17)6-8-11/h2-8H,1H3,(H,18,19,20)

2.1.3 InChIKey

NRHBAZUXKYNQEX-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=CC2=C1NC(=NC2=O)C3=CC=C(C=C3)C#N

2.2 Molecular Formula

C16H11N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
277.28 g/mol
Property Name
XLogP3-AA
Property Value
2
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
2
Property Name
Exact Mass
Property Value
277.085126602 g/mol
Property Name
Monoisotopic Mass
Property Value
277.085126602 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.5 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
485
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