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CID 47210995

PubChem CID
47210995
Structure
CID 47210995_small.png
Molecular Formula
Status
Non-live
Molecular Weight
296.20 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47210995.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[1-(4-bromophenyl)propan-2-yl]-3-methylbut-2-enamide

2.1.2 InChI

InChI=1S/C14H18BrNO/c1-10(2)8-14(17)16-11(3)9-12-4-6-13(15)7-5-12/h4-8,11H,9H2,1-3H3,(H,16,17)

2.1.3 InChIKey

BREYJQBKDFNTMC-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C14H18BrNO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.20 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
295.05718 g/mol
Property Name
Monoisotopic Mass
Property Value
295.05718 g/mol
Property Name
Topological Polar Surface Area
Property Value
29.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
276
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