An official website of the United States government

CID 47225013

PubChem CID
47225013
Structure
CID 47225013_small.png
Molecular Formula
Status
Non-live
Molecular Weight
249.27 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47225013.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N'-(5-acetamido-2-methylphenyl)-N-methyloxamide

2.1.2 InChI

InChI=1S/C12H15N3O3/c1-7-4-5-9(14-8(2)16)6-10(7)15-12(18)11(17)13-3/h4-6H,1-3H3,(H,13,17)(H,14,16)(H,15,18)

2.1.3 InChIKey

KDLYNLCGKNDCFT-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)NC(=O)C)NC(=O)C(=O)NC

2.2 Molecular Formula

C12H15N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
249.27 g/mol
Property Name
XLogP3
Property Value
0.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
249.11134135 g/mol
Property Name
Monoisotopic Mass
Property Value
249.11134135 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.3 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
343
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