3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol

C12H6N4O7 — CID 163378657

IUPAC3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1cc(O)c([N+](=O)[O-])cc1[n+]2[O-]
InChIInChI=1S/C12H6N4O7/c17-12-5-10-9(4-11(12)16(22)23)13(18)7-2-1-6(15(20)21)3-8(7)14(10)19/h1-5,17H
InChIKeyZRKBZGXXYPYXGF-UHFFFAOYSA-N
MW318.20 g/mol
LogP0.78
Rot. Bonds2

About 3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol

3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol (PubChem CID 163378657) has the molecular formula C12H6N4O7 and a molecular weight of 318.20 g/mol. Its IUPAC name is 3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol.

Molecular Properties

Compound Name3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol
PubChem CID163378657
Molecular FormulaC12H6N4O7
Molecular Weight318.20 g/mol
Exact Mass318.02
IUPAC Name3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1cc(O)c([N+](=O)[O-])cc1[n+]2[O-]
InChIInChI=1S/C12H6N4O7/c17-12-5-10-9(4-11(12)16(22)23)13(18)7-2-1-6(15(20)21)3-8(7)14(10)19/h1-5,17H
InChIKeyZRKBZGXXYPYXGF-UHFFFAOYSA-N
XLogP0.78
TPSA160.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol?
The IUPAC name of 3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol (CID 163378657) is 3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol.
What is the SMILES notation for 3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol?
The canonical SMILES for 3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol is O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1cc(O)c([N+](=O)[O-])cc1[n+]2[O-].
What is the InChIKey of 3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol?
The InChIKey is ZRKBZGXXYPYXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O7/c17-12-5-10-9(4-11(12)16(22)23)13(18)7-2-1-6(15(20)21)3-8(7)14(10)19/h1-5,17H.
What are the key properties of 3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol?
3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol has a molecular weight of 318.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol is sourced from PubChem (CID 163378657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).