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CID 45369345

PubChem CID
45369345
Structure
CID 45369345_small.png
Molecular Formula
Status
Non-live
Molecular Weight
299.21 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45369345.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-bromo-2-ethylphenyl)-3-butan-2-ylurea

2.1.2 InChI

InChI=1S/C13H19BrN2O/c1-4-9(3)15-13(17)16-12-7-6-11(14)8-10(12)5-2/h6-9H,4-5H2,1-3H3,(H2,15,16,17)

2.1.3 InChIKey

AVKSHCNAYYTCNI-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=C(C=CC(=C1)Br)NC(=O)NC(C)CC

2.2 Molecular Formula

C13H19BrN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
299.21 g/mol
Property Name
XLogP3
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
298.06808 g/mol
Property Name
Monoisotopic Mass
Property Value
298.06808 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
248
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
1
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