7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium

C12H6N6O4 — CID 2911865

IUPAC7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium
SMILESO=[N+]([O-])c1ccccc1-n1nc2c3nonc3ccc2[n+]1[O-]
InChIInChI=1S/C12H6N6O4/c19-17-10-6-5-7-11(15-22-14-7)12(10)13-16(17)8-3-1-2-4-9(8)18(20)21/h1-6H
InChIKeyUAEZCEVKQDRAJN-UHFFFAOYSA-N
MW298.22 g/mol
LogP1.10
Rot. Bonds2

About 7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium

7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium (PubChem CID 2911865) has the molecular formula C12H6N6O4 and a molecular weight of 298.22 g/mol. Its IUPAC name is 7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium.

Molecular Properties

Compound Name7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium
PubChem CID2911865
Molecular FormulaC12H6N6O4
Molecular Weight298.22 g/mol
Exact Mass298.05
IUPAC Name7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium
SMILESO=[N+]([O-])c1ccccc1-n1nc2c3nonc3ccc2[n+]1[O-]
InChIInChI=1S/C12H6N6O4/c19-17-10-6-5-7-11(15-22-14-7)12(10)13-16(17)8-3-1-2-4-9(8)18(20)21/h1-6H
InChIKeyUAEZCEVKQDRAJN-UHFFFAOYSA-N
XLogP1.10
TPSA126.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine
CID 3093656
4-isocyanato-5-nitro-2,1,3-benzoxadiazole
CID 169355483
2-(2-nitrophenyl)pyrazol-3-amine
CID 10375626
4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole
CID 71575342
4-chloro-2-(2-nitrophenyl)benzotriazole
CID 174500112
1-(2-nitrophenyl)imidazole-4-carboxamide
CID 97178913
3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-amine
CID 134405647
4-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole
CID 4271792
N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15998893
5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
CID 158803345
CID 177457624
CID 177457624
methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole
CID 175355474

Frequently Asked Questions

What is the IUPAC name of 7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium?
The IUPAC name of 7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium (CID 2911865) is 7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium.
What is the SMILES notation for 7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium?
The canonical SMILES for 7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium is O=[N+]([O-])c1ccccc1-n1nc2c3nonc3ccc2[n+]1[O-].
What is the InChIKey of 7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium?
The InChIKey is UAEZCEVKQDRAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N6O4/c19-17-10-6-5-7-11(15-22-14-7)12(10)13-16(17)8-3-1-2-4-9(8)18(20)21/h1-6H.
What are the key properties of 7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium?
7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium has a molecular weight of 298.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-nitrophenyl)-6-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-6-ium is sourced from PubChem (CID 2911865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).