[1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium

C12H9N2O6+ — CID 6332472

IUPAC[1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium
SMILESCCOC(=O)C(=[N+]=N)C(=O)c1ccc2oc(=O)oc2c1
InChIInChI=1S/C12H9N2O6/c1-2-18-11(16)9(14-13)10(15)6-3-4-7-8(5-6)20-12(17)19-7/h3-5,13H,2H2,1H3/q+1
InChIKeyMKVICBHUBPCYOL-UHFFFAOYSA-N
MW277.21 g/mol
LogP0.81
Rot. Bonds4

About [1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium

[1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium (PubChem CID 6332472) has the molecular formula C12H9N2O6+ and a molecular weight of 277.21 g/mol. Its IUPAC name is [1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium.

Molecular Properties

Compound Name[1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium
PubChem CID6332472
Molecular FormulaC12H9N2O6+
Molecular Weight277.21 g/mol
Exact Mass277.05
IUPAC Name[1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium
SMILESCCOC(=O)C(=[N+]=N)C(=O)c1ccc2oc(=O)oc2c1
InChIInChI=1S/C12H9N2O6/c1-2-18-11(16)9(14-13)10(15)6-3-4-7-8(5-6)20-12(17)19-7/h3-5,13H,2H2,1H3/q+1
InChIKeyMKVICBHUBPCYOL-UHFFFAOYSA-N
XLogP0.81
TPSA124.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium?
The IUPAC name of [1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium (CID 6332472) is [1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium.
What is the SMILES notation for [1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium?
The canonical SMILES for [1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium is CCOC(=O)C(=[N+]=N)C(=O)c1ccc2oc(=O)oc2c1.
What is the InChIKey of [1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium?
The InChIKey is MKVICBHUBPCYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N2O6/c1-2-18-11(16)9(14-13)10(15)6-3-4-7-8(5-6)20-12(17)19-7/h3-5,13H,2H2,1H3/q+1.
What are the key properties of [1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium?
[1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium has a molecular weight of 277.21 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-1,3-dioxo-3-(2-oxo-1,3-benzodioxol-5-yl)propan-2-ylidene]-iminoazanium is sourced from PubChem (CID 6332472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).