6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium

C6H3N5O4 — CID 10878384

IUPAC6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium
SMILESO=[N+]([O-])c1ccc2n[n+]([O-])n[n+]([O-])c2c1
InChIInChI=1S/C6H3N5O4/c12-9-6-3-4(10(13)14)1-2-5(6)7-11(15)8-9/h1-3H
InChIKeyYWRKENKCBYZNDZ-UHFFFAOYSA-N
MW209.12 g/mol
LogP-1.20
Rot. Bonds1

About 6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium

6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium (PubChem CID 10878384) has the molecular formula C6H3N5O4 and a molecular weight of 209.12 g/mol. Its IUPAC name is 6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium.

Molecular Properties

Compound Name6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium
PubChem CID10878384
Molecular FormulaC6H3N5O4
Molecular Weight209.12 g/mol
Exact Mass209.02
IUPAC Name6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium
SMILESO=[N+]([O-])c1ccc2n[n+]([O-])n[n+]([O-])c2c1
InChIInChI=1S/C6H3N5O4/c12-9-6-3-4(10(13)14)1-2-5(6)7-11(15)8-9/h1-3H
InChIKeyYWRKENKCBYZNDZ-UHFFFAOYSA-N
XLogP-1.20
TPSA122.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium?
The IUPAC name of 6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium (CID 10878384) is 6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium.
What is the SMILES notation for 6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium?
The canonical SMILES for 6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium is O=[N+]([O-])c1ccc2n[n+]([O-])n[n+]([O-])c2c1.
What is the InChIKey of 6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium?
The InChIKey is YWRKENKCBYZNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O4/c12-9-6-3-4(10(13)14)1-2-5(6)7-11(15)8-9/h1-3H.
What are the key properties of 6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium?
6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium has a molecular weight of 209.12 g/mol, XLogP of -1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium is sourced from PubChem (CID 10878384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).