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CID 47391201

PubChem CID
47391201
Structure
CID 47391201_small.png
Molecular Formula
Status
Non-live
Molecular Weight
302.78 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47391201.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-1H-pyrrole-2-carboxamide

2.1.2 InChI

InChI=1S/C12H15ClN2O3S/c1-2-4-15(10-3-5-19(17,18)8-10)12(16)11-6-9(13)7-14-11/h2,6-7,10,14H,1,3-5,8H2

2.1.3 InChIKey

VVCXTPXJFHRUJO-UHFFFAOYSA-N

2.1.4 SMILES

C=CCN(C1CCS(=O)(=O)C1)C(=O)C2=CC(=CN2)Cl

2.2 Molecular Formula

C12H15ClN2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
302.78 g/mol
Property Name
XLogP3-AA
Property Value
1.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
302.0491912 g/mol
Property Name
Monoisotopic Mass
Property Value
302.0491912 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.6 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
460
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