(Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium

C6H9N2O4+ — CID 6914026

IUPAC(Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium
SMILESCOC(=O)C/C([N+]#N)=C(\O)OC
InChIInChI=1S/C6H8N2O4/c1-11-5(9)3-4(8-7)6(10)12-2/h3H2,1-2H3/p+1/b6-4-
InChIKeyPHASMEMUYYLXCW-XQRVVYSFSA-O
MW173.15 g/mol
LogP0.78
Rot. Bonds3

About (Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium

(Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium (PubChem CID 6914026) has the molecular formula C6H9N2O4+ and a molecular weight of 173.15 g/mol. Its IUPAC name is (Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium.

Molecular Properties

Compound Name(Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium
PubChem CID6914026
Molecular FormulaC6H9N2O4+
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Name(Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium
SMILESCOC(=O)C/C([N+]#N)=C(\O)OC
InChIInChI=1S/C6H8N2O4/c1-11-5(9)3-4(8-7)6(10)12-2/h3H2,1-2H3/p+1/b6-4-
InChIKeyPHASMEMUYYLXCW-XQRVVYSFSA-O
XLogP0.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.78
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

(Z)-1-hydroxy-1-methoxydec-1-ene-2-diazonium
CID 11790529
CID 87726616
CID 87726616
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
2-(diazonioamino)-1-methoxy-1-oxoethane
CID 89160852
(E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium
CID 54683704
CID 172760784
CID 172760784
dimethyl propanedioate;methanesulfonic acid
CID 172769091
(Z)-2-hydroxy-6-methoxy-6-oxohex-1-ene-1-diazonium
CID 11953342
(Z)-3-[acetyl(methyl)amino]-1-hydroxy-1-methoxy-3-oxoprop-1-ene-2-diazonium
CID 11790186
methyl 3-(bromomethyl)but-3-enoate
CID 46201260
λ2-plumbane;4-methoxy-2-methylidene-4-oxobutanoic acid
CID 173454625

Frequently Asked Questions

What is the IUPAC name of (Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium?
The IUPAC name of (Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium (CID 6914026) is (Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium.
What is the SMILES notation for (Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium?
The canonical SMILES for (Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium is COC(=O)C/C([N+]#N)=C(\O)OC.
What is the InChIKey of (Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium?
The InChIKey is PHASMEMUYYLXCW-XQRVVYSFSA-O. The full InChI is InChI=1S/C6H8N2O4/c1-11-5(9)3-4(8-7)6(10)12-2/h3H2,1-2H3/p+1/b6-4-.
What are the key properties of (Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium?
(Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium has a molecular weight of 173.15 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-hydroxy-1,4-dimethoxy-4-oxobut-1-ene-2-diazonium is sourced from PubChem (CID 6914026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).