(Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium

C9H9N2O6+ — CID 11096708

IUPAC(Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium
SMILESCOC(=O)C#CCOC(=O)/C([N+]#N)=C(\O)OC
InChIInChI=1S/C9H8N2O6/c1-15-6(12)4-3-5-17-9(14)7(11-10)8(13)16-2/h5H2,1-2H3/p+1
InChIKeyCATMPUYOSCVSBA-UHFFFAOYSA-O
MW241.18 g/mol
LogP-0.07
Rot. Bonds3

About (Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium

(Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium (PubChem CID 11096708) has the molecular formula C9H9N2O6+ and a molecular weight of 241.18 g/mol. Its IUPAC name is (Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium
PubChem CID11096708
Molecular FormulaC9H9N2O6+
Molecular Weight241.18 g/mol
Exact Mass241.05
IUPAC Name(Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium
SMILESCOC(=O)C#CCOC(=O)/C([N+]#N)=C(\O)OC
InChIInChI=1S/C9H8N2O6/c1-15-6(12)4-3-5-17-9(14)7(11-10)8(13)16-2/h5H2,1-2H3/p+1
InChIKeyCATMPUYOSCVSBA-UHFFFAOYSA-O
XLogP-0.07
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 5-0.07
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium with MolForge

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Launch Full Analysis

Related Compounds

(Z)-1-hydroxy-1-methoxy-3-oxo-3-(3-trimethylsilylprop-2-ynoxy)prop-1-ene-2-diazonium
CID 10912080
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834
(E)-3-hydroxy-1-(2-methoxy-2-oxoethoxy)-1-oxobut-2-ene-2-diazonium
CID 54683704
dimethyl nona-2,7-diynedioate
CID 11858703
(Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium
CID 10082998
(Z)-3-[acetyl(methyl)amino]-1-hydroxy-1-methoxy-3-oxoprop-1-ene-2-diazonium
CID 11790186
methoxycarbonyl 4-methoxybut-2-ynoate
CID 22953007
methyl 5,5-dimethylhex-2-ynoate
CID 64534957
4-oxopent-2-ynyl 2-oxopropanoate
CID 170672415
(E)-1-[4-[(E)-2-diazonio-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54721457
2-methylpropyl 4-carbamoyloxybut-2-ynoate
CID 22165957
lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
CID 134975937

Frequently Asked Questions

What is the IUPAC name of (Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium (CID 11096708) is (Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium is COC(=O)C#CCOC(=O)/C([N+]#N)=C(\O)OC.
What is the InChIKey of (Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium?
The InChIKey is CATMPUYOSCVSBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8N2O6/c1-15-6(12)4-3-5-17-9(14)7(11-10)8(13)16-2/h5H2,1-2H3/p+1.
What are the key properties of (Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium?
(Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium has a molecular weight of 241.18 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-hydroxy-1-methoxy-3-(4-methoxy-4-oxobut-2-ynoxy)-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 11096708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).