2,3-dioxopent-4-enyl(trimethyl)azanium

C8H14NO2+ — CID 88634113

IUPAC2,3-dioxopent-4-enyl(trimethyl)azanium
SMILESC=CC(=O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C8H14NO2/c1-5-7(10)8(11)6-9(2,3)4/h5H,1,6H2,2-4H3/q+1
InChIKeyZEJLBJINNKWBPG-UHFFFAOYSA-N
MW156.20 g/mol
LogP0.02
Rot. Bonds4

About 2,3-dioxopent-4-enyl(trimethyl)azanium

2,3-dioxopent-4-enyl(trimethyl)azanium (PubChem CID 88634113) has the molecular formula C8H14NO2+ and a molecular weight of 156.20 g/mol. Its IUPAC name is 2,3-dioxopent-4-enyl(trimethyl)azanium.

Molecular Properties

Compound Name2,3-dioxopent-4-enyl(trimethyl)azanium
PubChem CID88634113
Molecular FormulaC8H14NO2+
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name2,3-dioxopent-4-enyl(trimethyl)azanium
SMILESC=CC(=O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C8H14NO2/c1-5-7(10)8(11)6-9(2,3)4/h5H,1,6H2,2-4H3/q+1
InChIKeyZEJLBJINNKWBPG-UHFFFAOYSA-N
XLogP0.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dioxopent-4-enyl(trimethyl)azanium?
The IUPAC name of 2,3-dioxopent-4-enyl(trimethyl)azanium (CID 88634113) is 2,3-dioxopent-4-enyl(trimethyl)azanium.
What is the SMILES notation for 2,3-dioxopent-4-enyl(trimethyl)azanium?
The canonical SMILES for 2,3-dioxopent-4-enyl(trimethyl)azanium is C=CC(=O)C(=O)C[N+](C)(C)C.
What is the InChIKey of 2,3-dioxopent-4-enyl(trimethyl)azanium?
The InChIKey is ZEJLBJINNKWBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO2/c1-5-7(10)8(11)6-9(2,3)4/h5H,1,6H2,2-4H3/q+1.
What are the key properties of 2,3-dioxopent-4-enyl(trimethyl)azanium?
2,3-dioxopent-4-enyl(trimethyl)azanium has a molecular weight of 156.20 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxopent-4-enyl(trimethyl)azanium is sourced from PubChem (CID 88634113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).