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CID 47205716

PubChem CID
47205716
Structure
CID 47205716_small.png
Molecular Formula
Status
Non-live
Molecular Weight
257.72 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47205716.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-amino-2-oxoethyl)-N-butyl-4-chloro-1H-pyrrole-2-carboxamide

2.1.2 InChI

InChI=1S/C11H16ClN3O2/c1-2-3-4-15(7-10(13)16)11(17)9-5-8(12)6-14-9/h5-6,14H,2-4,7H2,1H3,(H2,13,16)

2.1.3 InChIKey

RSLDZBUQSOEFAM-UHFFFAOYSA-N

2.1.4 SMILES

CCCCN(CC(=O)N)C(=O)C1=CC(=CN1)Cl

2.2 Molecular Formula

C11H16ClN3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
257.72 g/mol
Property Name
XLogP3-AA
Property Value
1.3
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
6
Property Name
Exact Mass
Property Value
257.0931045 g/mol
Property Name
Monoisotopic Mass
Property Value
257.0931045 g/mol
Property Name
Topological Polar Surface Area
Property Value
79.2 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
286
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