[7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium

C14H8N5O6- — CID 13110487

IUPAC[7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium
SMILESO=[N+]([O-])C1=CC(=[N+]([O-])[O-])c2no[n+]([O-])c2C1c1c[nH]c2ccccc12
InChIInChI=1S/C14H8N5O6/c20-17(21)10-5-11(18(22)23)13-14(19(24)25-16-13)12(10)8-6-15-9-4-2-1-3-7(8)9/h1-6,12,15H/q-1
InChIKeyREOKWZZPVXHKLJ-UHFFFAOYSA-N
MW342.25 g/mol
LogP0.89
Rot. Bonds2

About [7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium

[7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium (PubChem CID 13110487) has the molecular formula C14H8N5O6- and a molecular weight of 342.25 g/mol. Its IUPAC name is [7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium
PubChem CID13110487
Molecular FormulaC14H8N5O6-
Molecular Weight342.25 g/mol
Exact Mass342.05
IUPAC Name[7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium
SMILESO=[N+]([O-])C1=CC(=[N+]([O-])[O-])c2no[n+]([O-])c2C1c1c[nH]c2ccccc12
InChIInChI=1S/C14H8N5O6/c20-17(21)10-5-11(18(22)23)13-14(19(24)25-16-13)12(10)8-6-15-9-4-2-1-3-7(8)9/h1-6,12,15H/q-1
InChIKeyREOKWZZPVXHKLJ-UHFFFAOYSA-N
XLogP0.89
TPSA161.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium?
The IUPAC name of [7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium (CID 13110487) is [7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium.
What is the SMILES notation for [7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium?
The canonical SMILES for [7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium is O=[N+]([O-])C1=CC(=[N+]([O-])[O-])c2no[n+]([O-])c2C1c1c[nH]c2ccccc12.
What is the InChIKey of [7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium?
The InChIKey is REOKWZZPVXHKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N5O6/c20-17(21)10-5-11(18(22)23)13-14(19(24)25-16-13)12(10)8-6-15-9-4-2-1-3-7(8)9/h1-6,12,15H/q-1.
What are the key properties of [7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium?
[7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium has a molecular weight of 342.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium is sourced from PubChem (CID 13110487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).