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CID 5331867

PubChem CID
5331867
Structure
CID 5331867_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
239.27 g/mol
Dates
  • Create:
    2005-03-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5331867.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(butylaminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

2.1.2 InChI

InChI=1S/C11H17N3O3/c1-4-5-6-12-7-8-9(15)13(2)11(17)14(3)10(8)16/h7,12H,4-6H2,1-3H3

2.1.3 InChIKey

MWWYBWDSQBKRHH-UHFFFAOYSA-N

2.1.4 SMILES

CCCCNC=C1C(=O)N(C(=O)N(C1=O)C)C

2.2 Molecular Formula

C11H17N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
239.27 g/mol
Property Name
XLogP3-AA
Property Value
1.3
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
4
Property Name
Exact Mass
Property Value
239.12699141 g/mol
Property Name
Monoisotopic Mass
Property Value
239.12699141 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.7 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
350
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