4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine

C21H14N4O4 — CID 54458000

IUPAC4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3cccc[n+]3[O-])nc(-c3cccc[n+]3[O-])c2)c1
InChIInChI=1S/C21H14N4O4/c26-23-10-3-1-8-20(23)18-13-16(15-6-5-7-17(12-15)25(28)29)14-19(22-18)21-9-2-4-11-24(21)27/h1-14H
InChIKeyWZOLARXNWJKBBO-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.26
Rot. Bonds4

About 4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine

4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine (PubChem CID 54458000) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine
PubChem CID54458000
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Name4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3cccc[n+]3[O-])nc(-c3cccc[n+]3[O-])c2)c1
InChIInChI=1S/C21H14N4O4/c26-23-10-3-1-8-20(23)18-13-16(15-6-5-7-17(12-15)25(28)29)14-19(22-18)21-9-2-4-11-24(21)27/h1-14H
InChIKeyWZOLARXNWJKBBO-UHFFFAOYSA-N
XLogP3.26
TPSA109.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(3-nitrophenyl)-2,6-dipyridin-2-ylpyridine
CID 12990785
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731365
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
CID 134105251
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2,6-bis(3-fluorophenyl)-4-nitropyridine
CID 46313659
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
formic acid;1-nitro-3-phenylbenzene
CID 158057338

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine?
The IUPAC name of 4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine (CID 54458000) is 4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine.
What is the SMILES notation for 4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine?
The canonical SMILES for 4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine is O=[N+]([O-])c1cccc(-c2cc(-c3cccc[n+]3[O-])nc(-c3cccc[n+]3[O-])c2)c1.
What is the InChIKey of 4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine?
The InChIKey is WZOLARXNWJKBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4/c26-23-10-3-1-8-20(23)18-13-16(15-6-5-7-17(12-15)25(28)29)14-19(22-18)21-9-2-4-11-24(21)27/h1-14H.
What are the key properties of 4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine?
4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine has a molecular weight of 386.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine is sourced from PubChem (CID 54458000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).