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CID 29069765

PubChem CID
29069765
Structure
CID 29069765_small.png
Molecular Formula
Status
Non-live
Molecular Weight
236.22 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29069765.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoro-2-(3-methylbut-2-enoylamino)benzoate

2.1.2 InChI

InChI=1S/C12H12FNO3/c1-7(2)5-11(15)14-10-6-8(13)3-4-9(10)12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)/p-1

2.1.3 InChIKey

QZKIEDYVGLINEY-UHFFFAOYSA-M

2.1.4 SMILES

CC(=CC(=O)NC1=C(C=CC(=C1)F)C(=O)[O-])C

2.2 Molecular Formula

C12H11FNO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
236.22 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
236.07229637 g/mol
Property Name
Monoisotopic Mass
Property Value
236.07229637 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
331
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