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

C6H3N5O6 — CID 11128433

IUPAC5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2no[n+]([O-])c12
InChIInChI=1S/C6H3N5O6/c7-4-2(9(12)13)1-3(10(14)15)5-6(4)11(16)17-8-5/h1H,7H2
InChIKeyGTEBBOMHAPUNAF-UHFFFAOYSA-N
MW241.12 g/mol
LogP-0.14
Rot. Bonds2

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

5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine (PubChem CID 11128433) has the molecular formula C6H3N5O6 and a molecular weight of 241.12 g/mol. Its IUPAC name is 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine.

Molecular Properties

Compound Name5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine
PubChem CID11128433
Molecular FormulaC6H3N5O6
Molecular Weight241.12 g/mol
Exact Mass241.01
IUPAC Name5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2no[n+]([O-])c12
InChIInChI=1S/C6H3N5O6/c7-4-2(9(12)13)1-3(10(14)15)5-6(4)11(16)17-8-5/h1H,7H2
InChIKeyGTEBBOMHAPUNAF-UHFFFAOYSA-N
XLogP-0.14
TPSA165.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine?
The IUPAC name of 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine (CID 11128433) is 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine.
What is the SMILES notation for 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine?
The canonical SMILES for 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine is Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2no[n+]([O-])c12.
What is the InChIKey of 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine?
The InChIKey is GTEBBOMHAPUNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O6/c7-4-2(9(12)13)1-3(10(14)15)5-6(4)11(16)17-8-5/h1H,7H2.
What are the key properties of 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine?
5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-amine has a molecular weight of 241.12 g/mol, XLogP of -0.14, 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-amine is sourced from PubChem (CID 11128433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).