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CID 40642042

PubChem CID
40642042
Structure
CID 40642042_small.png
Molecular Formula
Status
Non-live
Molecular Weight
249.31 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40642042.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-benzyl-3-(4-methylphenyl)-3-oxopropanenitrile

2.1.2 InChI

InChI=1S/C17H15NO/c1-13-7-9-15(10-8-13)17(19)16(12-18)11-14-5-3-2-4-6-14/h2-10,16H,11H2,1H3/t16-/m0/s1

2.1.3 InChIKey

YKFNUWZUIYLNMB-INIZCTEOSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)C(=O)[C@@H](CC2=CC=CC=C2)C#N

2.2 Molecular Formula

C17H15NO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
249.31 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
249.115364102 g/mol
Property Name
Monoisotopic Mass
Property Value
249.115364102 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.9 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
340
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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