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CID 52017941

PubChem CID
52017941
Structure
CID 52017941_small.png
Molecular Formula
Status
Non-live
Molecular Weight
351.2 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52017941.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-N-(2,4-dichlorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

2.1.2 InChI

InChI=1S/C16H12Cl2N2O3/c1-16(14(21)19-11-7-6-9(17)8-10(11)18)15(22)20-12-4-2-3-5-13(12)23-16/h2-8H,1H3,(H,19,21)(H,20,22)/t16-/m0/s1

2.1.3 InChIKey

AFVWGCGDDDCPTB-INIZCTEOSA-N

2.1.4 SMILES

C[C@@]1(C(=O)NC2=CC=CC=C2O1)C(=O)NC3=C(C=C(C=C3)Cl)Cl

2.2 Molecular Formula

C16H12Cl2N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
351.2 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
350.0224976 g/mol
Property Name
Monoisotopic Mass
Property Value
350.0224976 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.4 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
490
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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