3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde

C13H8N2O4 — CID 136717703

IUPAC3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde
SMILESO=Cc1cc2c(cc1O)[n+]([O-])c1ccccc1[n+]2[O-]
InChIInChI=1S/C13H8N2O4/c16-7-8-5-11-12(6-13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-7,17H
InChIKeyHXOGCCMBGNLVAE-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.78
Rot. Bonds1

About 3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde

3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde (PubChem CID 136717703) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde
PubChem CID136717703
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde
SMILESO=Cc1cc2c(cc1O)[n+]([O-])c1ccccc1[n+]2[O-]
InChIInChI=1S/C13H8N2O4/c16-7-8-5-11-12(6-13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-7,17H
InChIKeyHXOGCCMBGNLVAE-UHFFFAOYSA-N
XLogP0.78
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 158421076
CID 158421076
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde?
The IUPAC name of 3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde (CID 136717703) is 3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde.
What is the SMILES notation for 3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde?
The canonical SMILES for 3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde is O=Cc1cc2c(cc1O)[n+]([O-])c1ccccc1[n+]2[O-].
What is the InChIKey of 3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde?
The InChIKey is HXOGCCMBGNLVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4/c16-7-8-5-11-12(6-13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-7,17H.
What are the key properties of 3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde?
3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde has a molecular weight of 256.22 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,10-dioxidophenazine-5,10-diium-2-carbaldehyde is sourced from PubChem (CID 136717703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).