ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate

C15H12N2O4 — CID 162673834

IUPACethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(ccc3ccc[n+]([O-])c32)c1=O
InChIInChI=1S/C15H12N2O4/c1-2-21-15(19)11-8-16-12-10(14(11)18)6-5-9-4-3-7-17(20)13(9)12/h3-8H,2H2,1H3,(H,16,18)
InChIKeyVZUNKHGDBAWHTG-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.49
Rot. Bonds2

About ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate

ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate (PubChem CID 162673834) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate
PubChem CID162673834
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Nameethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(ccc3ccc[n+]([O-])c32)c1=O
InChIInChI=1S/C15H12N2O4/c1-2-21-15(19)11-8-16-12-10(14(11)18)6-5-9-4-3-7-17(20)13(9)12/h3-8H,2H2,1H3,(H,16,18)
InChIKeyVZUNKHGDBAWHTG-UHFFFAOYSA-N
XLogP1.49
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate?
The IUPAC name of ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate (CID 162673834) is ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate.
What is the SMILES notation for ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate?
The canonical SMILES for ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate is CCOC(=O)c1c[nH]c2c(ccc3ccc[n+]([O-])c32)c1=O.
What is the InChIKey of ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate?
The InChIKey is VZUNKHGDBAWHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-2-21-15(19)11-8-16-12-10(14(11)18)6-5-9-4-3-7-17(20)13(9)12/h3-8H,2H2,1H3,(H,16,18).
What are the key properties of ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate?
ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-oxido-4-oxo-1H-1,10-phenanthrolin-10-ium-3-carboxylate is sourced from PubChem (CID 162673834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).