1-phenazin-5-ium-5-ylethanone

C14H11N2O+ — CID 78205213

IUPAC1-phenazin-5-ium-5-ylethanone
SMILESCC(=O)[n+]1c2ccccc2nc2ccccc21
InChIInChI=1S/C14H11N2O/c1-10(17)16-13-8-4-2-6-11(13)15-12-7-3-5-9-14(12)16/h2-9H,1H3/q+1
InChIKeyDAVGZFUMEVIMGC-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.34
Rot. Bonds

About 1-phenazin-5-ium-5-ylethanone

1-phenazin-5-ium-5-ylethanone (PubChem CID 78205213) has the molecular formula C14H11N2O+ and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-phenazin-5-ium-5-ylethanone.

Molecular Properties

Compound Name1-phenazin-5-ium-5-ylethanone
PubChem CID78205213
Molecular FormulaC14H11N2O+
Molecular Weight223.25 g/mol
Exact Mass223.09
IUPAC Name1-phenazin-5-ium-5-ylethanone
SMILESCC(=O)[n+]1c2ccccc2nc2ccccc21
InChIInChI=1S/C14H11N2O/c1-10(17)16-13-8-4-2-6-11(13)15-12-7-3-5-9-14(12)16/h2-9H,1H3/q+1
InChIKeyDAVGZFUMEVIMGC-UHFFFAOYSA-N
XLogP2.34
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenazin-5-ium-5-ylethanone?
The IUPAC name of 1-phenazin-5-ium-5-ylethanone (CID 78205213) is 1-phenazin-5-ium-5-ylethanone.
What is the SMILES notation for 1-phenazin-5-ium-5-ylethanone?
The canonical SMILES for 1-phenazin-5-ium-5-ylethanone is CC(=O)[n+]1c2ccccc2nc2ccccc21.
What is the InChIKey of 1-phenazin-5-ium-5-ylethanone?
The InChIKey is DAVGZFUMEVIMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N2O/c1-10(17)16-13-8-4-2-6-11(13)15-12-7-3-5-9-14(12)16/h2-9H,1H3/q+1.
What are the key properties of 1-phenazin-5-ium-5-ylethanone?
1-phenazin-5-ium-5-ylethanone has a molecular weight of 223.25 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenazin-5-ium-5-ylethanone is sourced from PubChem (CID 78205213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).