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CID 40475652

PubChem CID
40475652
Structure
CID 40475652_small.png
Molecular Formula
Status
Non-live
Molecular Weight
228.22 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40475652.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-benzyl-2-oxopyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C13H11NO3/c15-12-11(13(16)17)7-4-8-14(12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)/p-1

2.1.3 InChIKey

JMUXBAQFXTYJBB-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC=C(C=C1)CN2C=CC=C(C2=O)C(=O)[O-]

2.2 Molecular Formula

C13H10NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
228.22 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
228.066068181 g/mol
Property Name
Monoisotopic Mass
Property Value
228.066068181 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
373
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