(4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide

C₇H₈NO₃- — CID 72557821

About (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide

(4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide (PubChem CID 72557821) has the molecular formula C₇H₈NO₃- and a molecular weight of 154.14 g/mol. Its IUPAC name is (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide.

Molecular Properties

• Compound Name: (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide
• PubChem CID: 72557821
• Molecular Formula: C₇H₈NO₃-
• Molecular Weight: 154.14 g/mol
• Exact Mass: 154.05
• IUPAC Name: (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide
• SMILES: CCOC(=O)C(=O)C(C)=C=[N-]
• InChI: InChI=1S/C7H8NO3/c1-3-11-7(10)6(9)5(2)4-8/h3H2,1-2H3/q-1
• InChIKey: GNTYOZUCPGSZKY-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 65.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	154.14
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide?

The IUPAC name of (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide (CID 72557821) is (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide.

What is the SMILES notation for (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide?

The canonical SMILES for (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide is CCOC(=O)C(=O)C(C)=C=[N-].

What is the InChIKey of (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide?

The InChIKey is GNTYOZUCPGSZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO3/c1-3-11-7(10)6(9)5(2)4-8/h3H2,1-2H3/q-1.

What are the key properties of (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide?

(4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide has a molecular weight of 154.14 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethoxy-2-methyl-3,4-dioxobut-1-enylidene)azanide is sourced from PubChem (CID 72557821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 72557821 — identifiers, structure, computed properties (public domain)

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