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CID 36689172

PubChem CID
36689172
Structure
CID 36689172_small.png
Molecular Formula
Status
Non-live
Molecular Weight
163.17 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 36689172.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-methyl-2,3-dihydro-1,3-benzoxazin-4-one

2.1.2 InChI

InChI=1S/C9H9NO2/c1-6-10-9(11)7-4-2-3-5-8(7)12-6/h2-6H,1H3,(H,10,11)/t6-/m0/s1

2.1.3 InChIKey

MOFJSTXFUSYCDO-LURJTMIESA-N

2.1.4 SMILES

C[C@H]1NC(=O)C2=CC=CC=C2O1

2.2 Molecular Formula

C9H9NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
163.17 g/mol
Property Name
XLogP3-AA
Property Value
1.5
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
0
Property Name
Exact Mass
Property Value
163.063328530 g/mol
Property Name
Monoisotopic Mass
Property Value
163.063328530 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.3 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
193
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