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

C13H10N4O9 — CID 44887150

IUPAC1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol
SMILESCC(=O)c1ccc[n+]([O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO2.C6H3N3O7/c1-6(9)7-3-2-4-8(10)5-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-5H,1H3;1-2,10H
InChIKeyISEJMHKMNVXNKH-UHFFFAOYSA-N
MW366.24 g/mol
LogP1.64
Rot. Bonds4

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

1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol (PubChem CID 44887150) has the molecular formula C13H10N4O9 and a molecular weight of 366.24 g/mol. Its IUPAC name is 1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol
PubChem CID44887150
Molecular FormulaC13H10N4O9
Molecular Weight366.24 g/mol
Exact Mass366.04
IUPAC Name1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol
SMILESCC(=O)c1ccc[n+]([O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO2.C6H3N3O7/c1-6(9)7-3-2-4-8(10)5-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-5H,1H3;1-2,10H
InChIKeyISEJMHKMNVXNKH-UHFFFAOYSA-N
XLogP1.64
TPSA193.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 51.64
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-4-yl)pyridin-1-ium-3-olate;2,4,6-trinitrophenol
CID 44889563
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
CID 87931041
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol?
The IUPAC name of 1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol (CID 44887150) is 1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol.
What is the SMILES notation for 1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol?
The canonical SMILES for 1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol is CC(=O)c1ccc[n+]([O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol?
The InChIKey is ISEJMHKMNVXNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H3N3O7/c1-6(9)7-3-2-4-8(10)5-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-5H,1H3;1-2,10H.
What are the key properties of 1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol?
1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol has a molecular weight of 366.24 g/mol, XLogP of 1.64, 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-3-yl)ethanone;2,4,6-trinitrophenol is sourced from PubChem (CID 44887150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).