5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol

C6H2N4O7 — CID 135492326

IUPAC5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1O
InChIInChI=1S/C6H2N4O7/c11-6-3(9(14)15)1-2(8(12)13)4-5(6)10(16)17-7-4/h1,11H
InChIKeyQQUHPUBORFQPNZ-UHFFFAOYSA-N
MW242.10 g/mol
LogP-0.02
Rot. Bonds2

About 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol

5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol (PubChem CID 135492326) has the molecular formula C6H2N4O7 and a molecular weight of 242.10 g/mol. Its IUPAC name is 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol.

Molecular Properties

Compound Name5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol
PubChem CID135492326
Molecular FormulaC6H2N4O7
Molecular Weight242.10 g/mol
Exact Mass241.99
IUPAC Name5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1O
InChIInChI=1S/C6H2N4O7/c11-6-3(9(14)15)1-2(8(12)13)4-5(6)10(16)17-7-4/h1,11H
InChIKeyQQUHPUBORFQPNZ-UHFFFAOYSA-N
XLogP-0.02
TPSA159.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.10
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol?
The IUPAC name of 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol (CID 135492326) is 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol.
What is the SMILES notation for 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol?
The canonical SMILES for 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol is O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1O.
What is the InChIKey of 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol?
The InChIKey is QQUHPUBORFQPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N4O7/c11-6-3(9(14)15)1-2(8(12)13)4-5(6)10(16)17-7-4/h1,11H.
What are the key properties of 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol?
5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol has a molecular weight of 242.10 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol is sourced from PubChem (CID 135492326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).