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CID 45271952

PubChem CID
45271952
Structure
CID 45271952_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
312.32 g/mol
Dates
  • Create:
    2010-05-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45271952.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3Z)-1-[(3,5-dimethoxyphenyl)methyl]-3-hydroxyiminoindol-2-one

2.1.2 InChI

InChI=1S/C17H16N2O4/c1-22-12-7-11(8-13(9-12)23-2)10-19-15-6-4-3-5-14(15)16(18-21)17(19)20/h3-9,21H,10H2,1-2H3/b18-16-

2.1.3 InChIKey

KCFKNXOWAGJBHI-VLGSPTGOSA-N

2.1.4 SMILES

COC1=CC(=CC(=C1)CN2C3=CC=CC=C3/C(=N/O)/C2=O)OC

2.2 Molecular Formula

C17H16N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
312.32 g/mol
Property Name
XLogP3-AA
Property Value
3.1
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
312.11100700 g/mol
Property Name
Monoisotopic Mass
Property Value
312.11100700 g/mol
Property Name
Topological Polar Surface Area
Property Value
71.4 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
456
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
1
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