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

C6H2N4O6 — CID 135462538

IUPAC5,7-dinitro-2,1,3-benzoxadiazol-4-ol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1O
InChIInChI=1S/C6H2N4O6/c11-6-3(10(14)15)1-2(9(12)13)4-5(6)8-16-7-4/h1,11H
InChIKeyBROXXEFKSHEIPB-UHFFFAOYSA-N
MW226.10 g/mol
LogP0.74
Rot. Bonds2

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

5,7-dinitro-2,1,3-benzoxadiazol-4-ol (PubChem CID 135462538) has the molecular formula C6H2N4O6 and a molecular weight of 226.10 g/mol. Its IUPAC name is 5,7-dinitro-2,1,3-benzoxadiazol-4-ol.

Molecular Properties

Compound Name5,7-dinitro-2,1,3-benzoxadiazol-4-ol
PubChem CID135462538
Molecular FormulaC6H2N4O6
Molecular Weight226.10 g/mol
Exact Mass226.00
IUPAC Name5,7-dinitro-2,1,3-benzoxadiazol-4-ol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1O
InChIInChI=1S/C6H2N4O6/c11-6-3(10(14)15)1-2(9(12)13)4-5(6)8-16-7-4/h1,11H
InChIKeyBROXXEFKSHEIPB-UHFFFAOYSA-N
XLogP0.74
TPSA145.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.10
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-2,1,3-benzoxadiazol-4-ol?
The IUPAC name of 5,7-dinitro-2,1,3-benzoxadiazol-4-ol (CID 135462538) is 5,7-dinitro-2,1,3-benzoxadiazol-4-ol.
What is the SMILES notation for 5,7-dinitro-2,1,3-benzoxadiazol-4-ol?
The canonical SMILES for 5,7-dinitro-2,1,3-benzoxadiazol-4-ol is O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1O.
What is the InChIKey of 5,7-dinitro-2,1,3-benzoxadiazol-4-ol?
The InChIKey is BROXXEFKSHEIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N4O6/c11-6-3(10(14)15)1-2(9(12)13)4-5(6)8-16-7-4/h1,11H.
What are the key properties of 5,7-dinitro-2,1,3-benzoxadiazol-4-ol?
5,7-dinitro-2,1,3-benzoxadiazol-4-ol has a molecular weight of 226.10 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dinitro-2,1,3-benzoxadiazol-4-ol is sourced from PubChem (CID 135462538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).