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2-Carboxylpyridinium picrate monohydrate

PubChem CID
139144601
Structure
2-Carboxylpyridinium picrate monohydrate_small.png
2-Carboxylpyridinium picrate monohydrate__Crystal_Structure.png
Molecular Formula
Synonyms
2-carboxylpyridinium picrate monohydrate
Molecular Weight
370.23 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Carboxylpyridinium picrate monohydrate.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

1.3 Crystal Structures

COD Number
Associated Article
Stilinović, Vladimir; Kaitner, Branko. Hydrogen Bonding in Pyridinium Picrates: From Discrete Ion Pairs to 3D Networks. Crystal Growth & Design 2011;11(9):4110-. DOI: 10.1021/cg200684x
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
5.4207 Å
b
9.9640 Å
c
27.530 Å
α
90 °
β
90.684 °
γ
90 °
Z
4
Z'
1
Residual factor
0.0684
Component
1 x O (Water)
Component
1 x OC(=O)c1cccc[nH+]1 (2-Carboxylatopyridinium)
Component
1 x [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])[O-] (Picrate)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

pyridin-1-ium-2-carboxylic acid;2,4,6-trinitrophenolate;hydrate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C6H3N3O7.C6H5NO2.H2O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;8-6(9)5-3-1-2-4-7-5;/h1-2,10H;1-4H,(H,8,9);1H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

WICDEQROJVFALB-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC=[NH+]C(=C1)C(=O)O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H10N4O10
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
370.23 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
370.03969253 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
370.03969253 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
213 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
405
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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