(Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

C15H14N3O6+ — CID 11759333

IUPAC(Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCO/C(O)=C(\[N+]#N)C(=O)N1C(=O)C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C15H13N3O6/c1-2-23-14(21)11(17-16)12(19)18-10(8-24-15(22)13(18)20)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/p+1/t10-/m0/s1
InChIKeyAYBGXBLUHSSKPV-JTQLQIEISA-O
MW332.29 g/mol
LogP1.26
Rot. Bonds4

About (Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

(Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 11759333) has the molecular formula C15H14N3O6+ and a molecular weight of 332.29 g/mol. Its IUPAC name is (Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
PubChem CID11759333
Molecular FormulaC15H14N3O6+
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name(Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCO/C(O)=C(\[N+]#N)C(=O)N1C(=O)C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C15H13N3O6/c1-2-23-14(21)11(17-16)12(19)18-10(8-24-15(22)13(18)20)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/p+1/t10-/m0/s1
InChIKeyAYBGXBLUHSSKPV-JTQLQIEISA-O
XLogP1.26
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate
CID 40557639
diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate
CID 101345822
(4R)-3-[(E)-3-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101113986
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4R)-3-(3,3-dimethylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 118888246
(4S)-3-[(E)-hex-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101031105
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
(4S)-3-[(2S)-2-[(1R)-1-hydroxyethyl]hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134837890
ethyl 4-[(4R)-2-oxo-4-phenyloxathiazolidin-3-yl]butanoate
CID 153315857
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
methyl (E)-4-[2,3-dioxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propoxy]but-2-enoate
CID 25140666
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 11759333) is (Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is CCO/C(O)=C(\[N+]#N)C(=O)N1C(=O)C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of (Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is AYBGXBLUHSSKPV-JTQLQIEISA-O. The full InChI is InChI=1S/C15H13N3O6/c1-2-23-14(21)11(17-16)12(19)18-10(8-24-15(22)13(18)20)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/p+1/t10-/m0/s1.
What are the key properties of (Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 332.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 11759333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).