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CID 47203841

PubChem CID
47203841
Structure
CID 47203841_small.png
Molecular Formula
Status
Non-live
Molecular Weight
252.74 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47203841.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-chloro-2-(dimethylamino)phenyl]-2-methylcyclopropane-1-carboxamide

2.1.2 InChI

InChI=1S/C13H17ClN2O/c1-8-7-9(8)13(17)15-11-6-4-5-10(14)12(11)16(2)3/h4-6,8-9H,7H2,1-3H3,(H,15,17)

2.1.3 InChIKey

UESPWCHLYIYLIY-UHFFFAOYSA-N

2.1.4 SMILES

CC1CC1C(=O)NC2=C(C(=CC=C2)Cl)N(C)C

2.2 Molecular Formula

C13H17ClN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
252.74 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
252.1029409 g/mol
Property Name
Monoisotopic Mass
Property Value
252.1029409 g/mol
Property Name
Topological Polar Surface Area
Property Value
32.3 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
295
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
2
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