1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol

C16H11N5O9 — CID 44889563

IUPAC1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[O-]c1ccc[n+](-c2cc[n+]([O-])cc2)c1
InChIInChI=1S/C10H8N2O2.C6H3N3O7/c13-10-2-1-5-11(8-10)9-3-6-12(14)7-4-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-8H;1-2,10H
InChIKeyDYLLWAQXYLRYTD-UHFFFAOYSA-N
MW417.29 g/mol
LogP0.79
Rot. Bonds4

About 1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol

1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol (PubChem CID 44889563) has the molecular formula C16H11N5O9 and a molecular weight of 417.29 g/mol. Its IUPAC name is 1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol
PubChem CID44889563
Molecular FormulaC16H11N5O9
Molecular Weight417.29 g/mol
Exact Mass417.06
IUPAC Name1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[O-]c1ccc[n+](-c2cc[n+]([O-])cc2)c1
InChIInChI=1S/C10H8N2O2.C6H3N3O7/c13-10-2-1-5-11(8-10)9-3-6-12(14)7-4-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-8H;1-2,10H
InChIKeyDYLLWAQXYLRYTD-UHFFFAOYSA-N
XLogP0.79
TPSA203.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol
CID 44887150
thorium;2,4,6-trinitrophenol
CID 88723018
cobalt;2,4,6-trinitrophenol
CID 88826081
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane
CID 87917711
2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium
CID 139124088
pyridin-2-amine;2,4,6-trinitrophenol
CID 54605967

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol?
The IUPAC name of 1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol (CID 44889563) is 1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol.
What is the SMILES notation for 1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol?
The canonical SMILES for 1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[O-]c1ccc[n+](-c2cc[n+]([O-])cc2)c1.
What is the InChIKey of 1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol?
The InChIKey is DYLLWAQXYLRYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.C6H3N3O7/c13-10-2-1-5-11(8-10)9-3-6-12(14)7-4-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-8H;1-2,10H.
What are the key properties of 1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol?
1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol has a molecular weight of 417.29 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol is sourced from PubChem (CID 44889563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).