[(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate

C12H16N2O6 — CID 163411992

IUPAC[(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate
SMILESC/C=C(\C=C/C(=O)NC)OC(=O)[N+]1([O-])C(=O)CCC1O
InChIInChI=1S/C12H16N2O6/c1-3-8(4-5-9(15)13-2)20-12(18)14(19)10(16)6-7-11(14)17/h3-5,10,16H,6-7H2,1-2H3,(H,13,15)/b5-4-,8-3+
InChIKeyABGZKSOQWIHXPS-UEQFWHKLSA-N
MW284.27 g/mol
LogP0.28
Rot. Bonds3

About [(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate

[(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate (PubChem CID 163411992) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is [(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name[(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate
PubChem CID163411992
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name[(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate
SMILESC/C=C(\C=C/C(=O)NC)OC(=O)[N+]1([O-])C(=O)CCC1O
InChIInChI=1S/C12H16N2O6/c1-3-8(4-5-9(15)13-2)20-12(18)14(19)10(16)6-7-11(14)17/h3-5,10,16H,6-7H2,1-2H3,(H,13,15)/b5-4-,8-3+
InChIKeyABGZKSOQWIHXPS-UEQFWHKLSA-N
XLogP0.28
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate?
The IUPAC name of [(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate (CID 163411992) is [(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for [(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for [(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate is C/C=C(\C=C/C(=O)NC)OC(=O)[N+]1([O-])C(=O)CCC1O.
What is the InChIKey of [(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate?
The InChIKey is ABGZKSOQWIHXPS-UEQFWHKLSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-3-8(4-5-9(15)13-2)20-12(18)14(19)10(16)6-7-11(14)17/h3-5,10,16H,6-7H2,1-2H3,(H,13,15)/b5-4-,8-3+.
What are the key properties of [(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate?
[(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 163411992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).