(E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium

C10H16N3O4+ — CID 10610123

IUPAC(E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium
SMILESCCOC(=O)CN(C)C(=O)CC/C(O)=C\[N+]#N
InChIInChI=1S/C10H15N3O4/c1-3-17-10(16)7-13(2)9(15)5-4-8(14)6-12-11/h6H,3-5,7H2,1-2H3/p+1/b8-6+
InChIKeyBMSSWROIMCFRFN-SOFGYWHQSA-O
MW242.25 g/mol
LogP1.04
Rot. Bonds6

About (E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium

(E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium (PubChem CID 10610123) has the molecular formula C10H16N3O4+ and a molecular weight of 242.25 g/mol. Its IUPAC name is (E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium.

Molecular Properties

Compound Name(E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium
PubChem CID10610123
Molecular FormulaC10H16N3O4+
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name(E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium
SMILESCCOC(=O)CN(C)C(=O)CC/C(O)=C\[N+]#N
InChIInChI=1S/C10H15N3O4/c1-3-17-10(16)7-13(2)9(15)5-4-8(14)6-12-11/h6H,3-5,7H2,1-2H3/p+1/b8-6+
InChIKeyBMSSWROIMCFRFN-SOFGYWHQSA-O
XLogP1.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.04
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'}

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Related Compounds

ethyl 4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoate
CID 43407383
2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethoxy]acetic acid
CID 115538733
(2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid
CID 10051757
ethyl 2-[[2-[acetyl(methyl)amino]acetyl]-methylamino]acetate
CID 55207593
ethyl 2-[carbonochloridoyl(methyl)amino]acetate
CID 134306024
(2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid
CID 155530849
ethyl 4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobutanoate
CID 60659458
ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate
CID 14401485
ethyl 2-[methyl-(2-phenylacetyl)amino]acetate
CID 10489936
ethyl 2-[(2-acetamidoacetyl)-methylamino]acetate
CID 55207467
ethyl 2-[methyl(propylcarbamoyl)amino]acetate
CID 10241951
ethyl 2-(dimethylamino)acetate;hydrochloride
CID 86629091

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium?
The IUPAC name of (E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium (CID 10610123) is (E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium.
What is the SMILES notation for (E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium?
The canonical SMILES for (E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium is CCOC(=O)CN(C)C(=O)CC/C(O)=C\[N+]#N.
What is the InChIKey of (E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium?
The InChIKey is BMSSWROIMCFRFN-SOFGYWHQSA-O. The full InChI is InChI=1S/C10H15N3O4/c1-3-17-10(16)7-13(2)9(15)5-4-8(14)6-12-11/h6H,3-5,7H2,1-2H3/p+1/b8-6+.
What are the key properties of (E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium?
(E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium has a molecular weight of 242.25 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2-ethoxy-2-oxoethyl)-methylamino]-2-hydroxy-5-oxopent-1-ene-1-diazonium is sourced from PubChem (CID 10610123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).