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CID 47249781

PubChem CID
47249781
Structure
CID 47249781_small.png
Molecular Formula
Status
Non-live
Molecular Weight
280.75 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47249781.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-chloro-5-(propanoylamino)phenyl]-2-methylcyclopropane-1-carboxamide

2.1.2 InChI

InChI=1S/C14H17ClN2O2/c1-3-13(18)16-9-4-5-11(15)12(7-9)17-14(19)10-6-8(10)2/h4-5,7-8,10H,3,6H2,1-2H3,(H,16,18)(H,17,19)

2.1.3 InChIKey

FLKIJFACHNRPJH-UHFFFAOYSA-N

2.1.4 SMILES

CCC(=O)NC1=CC(=C(C=C1)Cl)NC(=O)C2CC2C

2.2 Molecular Formula

C14H17ClN2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
280.75 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
280.0978555 g/mol
Property Name
Monoisotopic Mass
Property Value
280.0978555 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
361
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