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CID 47415491

PubChem CID
47415491
Structure
CID 47415491_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 47415491.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-N-[3-(methylamino)-3-oxopropyl]benzene-1,3-dicarboxamide

2.1.2 InChI

InChI=1S/C12H15N3O3/c1-14-10(16)5-6-15-12(18)9-4-2-3-8(7-9)11(13)17/h2-4,7H,5-6H2,1H3,(H2,13,17)(H,14,16)(H,15,18)

2.1.3 InChIKey

KDVSOYXLRFVNPN-UHFFFAOYSA-N

2.1.4 SMILES

CNC(=O)CCNC(=O)C1=CC=CC(=C1)C(=O)N

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-AA
Property Value
-0.7
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
5
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
101 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
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