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CID 42181223

PubChem CID
42181223
Structure
CID 42181223_small.png
Molecular Formula
Status
Non-live
Molecular Weight
244.27 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42181223.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(4-tert-butylphenyl)-1,2-oxazole-3-carboxylate

2.1.2 InChI

InChI=1S/C14H15NO3/c1-14(2,3)10-6-4-9(5-7-10)12-8-11(13(16)17)15-18-12/h4-8H,1-3H3,(H,16,17)/p-1

2.1.3 InChIKey

SVNYNAUSLYAXSV-UHFFFAOYSA-M

2.1.4 SMILES

CC(C)(C)C1=CC=C(C=C1)C2=CC(=NO2)C(=O)[O-]

2.2 Molecular Formula

C14H14NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
244.27 g/mol
Property Name
XLogP3-AA
Property Value
4.2
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
244.09736831 g/mol
Property Name
Monoisotopic Mass
Property Value
244.09736831 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.2 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
297
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