(E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium

C7H9N2O5+ — CID 54683704

IUPAC(E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium
SMILESCOC(=O)COC(=O)/C([N+]#N)=C(/C)O
InChIInChI=1S/C7H8N2O5/c1-4(10)6(9-8)7(12)14-3-5(11)13-2/h3H2,1-2H3/p+1
InChIKeyOCCBRQPBRKYTRN-UHFFFAOYSA-O
MW201.16 g/mol
LogP0.35
Rot. Bonds3

About (E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium

(E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium (PubChem CID 54683704) has the molecular formula C7H9N2O5+ and a molecular weight of 201.16 g/mol. Its IUPAC name is (E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium.

Molecular Properties

Compound Name(E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium
PubChem CID54683704
Molecular FormulaC7H9N2O5+
Molecular Weight201.16 g/mol
Exact Mass201.05
IUPAC Name(E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium
SMILESCOC(=O)COC(=O)/C([N+]#N)=C(/C)O
InChIInChI=1S/C7H8N2O5/c1-4(10)6(9-8)7(12)14-3-5(11)13-2/h3H2,1-2H3/p+1
InChIKeyOCCBRQPBRKYTRN-UHFFFAOYSA-O
XLogP0.35
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.16
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
methyl 2-prop-1-en-2-yloxyacetate
CID 90436519
4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
CID 11024798
(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
CID 137398094
(2-methoxy-2-oxoethyl) 2-aminoacetate
CID 87368434
(Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium
CID 11096708
(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
(Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium
CID 6914026
1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903610
(2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate
CID 23256018
(2-methoxy-2-oxoethyl) 2-hydroxypropanoate
CID 19788816
(E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54685560

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium?
The IUPAC name of (E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium (CID 54683704) is (E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium.
What is the SMILES notation for (E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium?
The canonical SMILES for (E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium is COC(=O)COC(=O)/C([N+]#N)=C(/C)O.
What is the InChIKey of (E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium?
The InChIKey is OCCBRQPBRKYTRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8N2O5/c1-4(10)6(9-8)7(12)14-3-5(11)13-2/h3H2,1-2H3/p+1.
What are the key properties of (E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium?
(E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium has a molecular weight of 201.16 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium is sourced from PubChem (CID 54683704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).