[(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium

C9H14NO4+ — CID 101333506

IUPAC[(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium
SMILESCOC(=O)/C=C(/C=[N+](C)C)C(=O)OC
InChIInChI=1S/C9H14NO4/c1-10(2)6-7(9(12)14-4)5-8(11)13-3/h5-6H,1-4H3/q+1/b7-5-
InChIKeyKPDGKZJDYLDSMZ-ALCCZGGFSA-N
MW200.21 g/mol
LogP-0.40
Rot. Bonds3

About [(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium

[(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium (PubChem CID 101333506) has the molecular formula C9H14NO4+ and a molecular weight of 200.21 g/mol. Its IUPAC name is [(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium
PubChem CID101333506
Molecular FormulaC9H14NO4+
Molecular Weight200.21 g/mol
Exact Mass200.09
IUPAC Name[(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium
SMILESCOC(=O)/C=C(/C=[N+](C)C)C(=O)OC
InChIInChI=1S/C9H14NO4/c1-10(2)6-7(9(12)14-4)5-8(11)13-3/h5-6H,1-4H3/q+1/b7-5-
InChIKeyKPDGKZJDYLDSMZ-ALCCZGGFSA-N
XLogP-0.40
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium?
The IUPAC name of [(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium (CID 101333506) is [(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium.
What is the SMILES notation for [(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium?
The canonical SMILES for [(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium is COC(=O)/C=C(/C=[N+](C)C)C(=O)OC.
What is the InChIKey of [(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium?
The InChIKey is KPDGKZJDYLDSMZ-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H14NO4/c1-10(2)6-7(9(12)14-4)5-8(11)13-3/h5-6H,1-4H3/q+1/b7-5-.
What are the key properties of [(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium?
[(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium has a molecular weight of 200.21 g/mol, XLogP of -0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-methoxy-2-methoxycarbonyl-4-oxobut-2-enylidene]-dimethylazanium is sourced from PubChem (CID 101333506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).