5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol

C16H16N2O8 — CID 136661637

IUPAC5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol
SMILESOc1cc(O)c(/C=N/OCCO/N=C/c2cc(O)c(O)cc2O)cc1O
InChIInChI=1S/C16H16N2O8/c19-11-5-15(23)13(21)3-9(11)7-17-25-1-2-26-18-8-10-4-14(22)16(24)6-12(10)20/h3-8,19-24H,1-2H2/b17-7+,18-8+
InChIKeyNINSWQGHODZDGN-ZEELXFFVSA-N
MW364.31 g/mol
LogP1.32
Rot. Bonds7

About 5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol

5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol (PubChem CID 136661637) has the molecular formula C16H16N2O8 and a molecular weight of 364.31 g/mol. Its IUPAC name is 5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol
PubChem CID136661637
Molecular FormulaC16H16N2O8
Molecular Weight364.31 g/mol
Exact Mass364.09
IUPAC Name5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol
SMILESOc1cc(O)c(/C=N/OCCO/N=C/c2cc(O)c(O)cc2O)cc1O
InChIInChI=1S/C16H16N2O8/c19-11-5-15(23)13(21)3-9(11)7-17-25-1-2-26-18-8-10-4-14(22)16(24)6-12(10)20/h3-8,19-24H,1-2H2/b17-7+,18-8+
InChIKeyNINSWQGHODZDGN-ZEELXFFVSA-N
XLogP1.32
TPSA164.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol?
The IUPAC name of 5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol (CID 136661637) is 5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol.
What is the SMILES notation for 5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol?
The canonical SMILES for 5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol is Oc1cc(O)c(/C=N/OCCO/N=C/c2cc(O)c(O)cc2O)cc1O.
What is the InChIKey of 5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol?
The InChIKey is NINSWQGHODZDGN-ZEELXFFVSA-N. The full InChI is InChI=1S/C16H16N2O8/c19-11-5-15(23)13(21)3-9(11)7-17-25-1-2-26-18-8-10-4-14(22)16(24)6-12(10)20/h3-8,19-24H,1-2H2/b17-7+,18-8+.
What are the key properties of 5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol?
5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol has a molecular weight of 364.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2,4-triol is sourced from PubChem (CID 136661637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).