An official website of the United States government

CID 36690200

PubChem CID
36690200
Structure
CID 36690200_small.png
Molecular Formula
Status
Non-live
Molecular Weight
206.17 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 36690200.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-acetylanilino)-2-oxoacetate

2.1.2 InChI

InChI=1S/C10H9NO4/c1-6(12)7-2-4-8(5-3-7)11-9(13)10(14)15/h2-5H,1H3,(H,11,13)(H,14,15)/p-1

2.1.3 InChIKey

YJZAICGKDZCJBD-UHFFFAOYSA-M

2.1.4 SMILES

CC(=O)C1=CC=C(C=C1)NC(=O)C(=O)[O-]

2.2 Molecular Formula

C10H8NO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
206.17 g/mol
Property Name
XLogP3
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
206.04533274 g/mol
Property Name
Monoisotopic Mass
Property Value
206.04533274 g/mol
Property Name
Topological Polar Surface Area
Property Value
86.3 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
274
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