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CID 17792986

PubChem CID
17792986
Structure
CID 17792986_small.png
Molecular Formula
Status
Non-live
Molecular Weight
298.34 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 17792986.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethoxybenzaldehyde;N-methyl-1,3-benzoxazol-2-amine

2.1.2 InChI

InChI=1S/C9H10O2.C8H8N2O/c1-2-11-9-6-4-3-5-8(9)7-10;1-9-8-10-6-4-2-3-5-7(6)11-8/h3-7H,2H2,1H3;2-5H,1H3,(H,9,10)

2.1.3 InChIKey

GGZILDQSPNAHBY-UHFFFAOYSA-N

2.1.4 SMILES

CCOC1=CC=CC=C1C=O.CNC1=NC2=CC=CC=C2O1

2.2 Molecular Formula

C17H18N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
298.34 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
298.13174244 g/mol
Property Name
Monoisotopic Mass
Property Value
298.13174244 g/mol
Property Name
Topological Polar Surface Area
Property Value
64.4 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
263
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS