(E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium

C12H18N3O4+ — CID 54742788

IUPAC(E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)CCN1CCCCC1=O
InChIInChI=1S/C12H17N3O4/c1-2-19-12(18)11(14-13)9(16)6-8-15-7-4-3-5-10(15)17/h2-8H2,1H3/p+1
InChIKeyVWWFKNRDYBOGLS-UHFFFAOYSA-O
MW268.29 g/mol
LogP1.57
Rot. Bonds5

About (E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium

(E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium (PubChem CID 54742788) has the molecular formula C12H18N3O4+ and a molecular weight of 268.29 g/mol. Its IUPAC name is (E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium.

Molecular Properties

Compound Name(E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium
PubChem CID54742788
Molecular FormulaC12H18N3O4+
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name(E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)CCN1CCCCC1=O
InChIInChI=1S/C12H17N3O4/c1-2-19-12(18)11(14-13)9(16)6-8-15-7-4-3-5-10(15)17/h2-8H2,1H3/p+1
InChIKeyVWWFKNRDYBOGLS-UHFFFAOYSA-O
XLogP1.57
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one
CID 158138432
4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842029
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate
CID 121001319
lithium;1-(2-aminoethyl)piperidin-2-one;ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetate;2-oxo-2-[2-(2-oxopiperidin-1-yl)ethylamino]acetic acid;hydroxide;hydrobromide
CID 167682630
2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046
2-methyl-4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842030
3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 86283490
1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]azepan-2-one
CID 56752959
1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one
CID 95211859
ethyl (2S)-2-[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]propanoate
CID 95625759

Frequently Asked Questions

What is the IUPAC name of (E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium?
The IUPAC name of (E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium (CID 54742788) is (E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium.
What is the SMILES notation for (E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium?
The canonical SMILES for (E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)CCN1CCCCC1=O.
What is the InChIKey of (E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium?
The InChIKey is VWWFKNRDYBOGLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3O4/c1-2-19-12(18)11(14-13)9(16)6-8-15-7-4-3-5-10(15)17/h2-8H2,1H3/p+1.
What are the key properties of (E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium?
(E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium has a molecular weight of 268.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium is sourced from PubChem (CID 54742788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).