4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine

C8H4N8O6 — CID 3093656

IUPAC4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-n1nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[n+]1[O-]
InChIInChI=1S/C8H4N8O6/c9-7-8(12-22-11-7)13-10-6-4(14(13)17)1-3(15(18)19)2-5(6)16(20)21/h1-2H,(H2,9,11)
InChIKeyAKWZYGZZNLGUBZ-UHFFFAOYSA-N
MW308.17 g/mol
LogP-0.56
Rot. Bonds3

About 4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine

4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine (PubChem CID 3093656) has the molecular formula C8H4N8O6 and a molecular weight of 308.17 g/mol. Its IUPAC name is 4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine
PubChem CID3093656
Molecular FormulaC8H4N8O6
Molecular Weight308.17 g/mol
Exact Mass308.03
IUPAC Name4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-n1nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[n+]1[O-]
InChIInChI=1S/C8H4N8O6/c9-7-8(12-22-11-7)13-10-6-4(14(13)17)1-3(15(18)19)2-5(6)16(20)21/h1-2H,(H2,9,11)
InChIKeyAKWZYGZZNLGUBZ-UHFFFAOYSA-N
XLogP-0.56
TPSA195.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.17
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine (CID 3093656) is 4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine is Nc1nonc1-n1nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[n+]1[O-].
What is the InChIKey of 4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine?
The InChIKey is AKWZYGZZNLGUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N8O6/c9-7-8(12-22-11-7)13-10-6-4(14(13)17)1-3(15(18)19)2-5(6)16(20)21/h1-2H,(H2,9,11).
What are the key properties of 4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine?
4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine has a molecular weight of 308.17 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dinitro-1-oxidobenzotriazol-1-ium-2-yl)-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 3093656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).