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Ammonioethoxydicyanoethenolate

PubChem CID
129675634
Structure
Ammonioethoxydicyanoethenolate_small.png
Ammonioethoxydicyanoethenolate_3D_Structure.png
Molecular Formula
Synonyms
ammonioethoxydicyanoethenolate
Molecular Weight
153.14 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-09-13
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ammonioethoxydicyanoethenolate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(2-azaniumylethoxy)-2-cyano-3-oxoprop-1-enylidene]azanide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C6H6N3O2/c7-1-2-11-6(10)5(3-8)4-9/h1-2,7H2/q-1/p+1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

BDRLNQCFTCHBHW-UHFFFAOYSA-O
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C(COC(=O)C(=C=[N-])C#N)[NH3+]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C6H7N3O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
153.14 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
153.053826475 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
153.053826475 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
78.7Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
228
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Literature

5.1 Consolidated References

5.2 Springer Nature References

6 Information Sources

CONTENTS