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CID 28804839

PubChem CID
28804839
Structure
CID 28804839_small.png
Molecular Formula
Status
Non-live
Molecular Weight
216.19 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28804839.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(5-oxido-1-phenylpyrazol-3-yl)acetate

2.1.2 InChI

InChI=1S/C11H10N2O3/c14-10-6-8(7-11(15)16)12-13(10)9-4-2-1-3-5-9/h1-6,14H,7H2,(H,15,16)/p-2

2.1.3 InChIKey

LCWPVTQTTKVOMV-UHFFFAOYSA-L

2.1.4 SMILES

C1=CC=C(C=C1)N2C(=CC(=N2)CC(=O)[O-])[O-]

2.2 Molecular Formula

C11H8N2O3-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
216.19 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
216.05349212 g/mol
Property Name
Monoisotopic Mass
Property Value
216.05349212 g/mol
Property Name
Topological Polar Surface Area
Property Value
81 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
248
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