4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol

C16H16N2O6 — CID 172914437

IUPAC4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/CC/N=C/c2ccc(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C16H16N2O6/c19-11-3-1-9(13(21)15(11)23)7-17-5-6-18-8-10-2-4-12(20)16(24)14(10)22/h1-4,7-8,19-24H,5-6H2/b17-7+,18-8+
InChIKeyWOVBUZNAEZKWQK-ZEELXFFVSA-N
MW332.31 g/mol
LogP1.46
Rot. Bonds5

About 4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol

4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol (PubChem CID 172914437) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol
PubChem CID172914437
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/CC/N=C/c2ccc(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C16H16N2O6/c19-11-3-1-9(13(21)15(11)23)7-17-5-6-18-8-10-2-4-12(20)16(24)14(10)22/h1-4,7-8,19-24H,5-6H2/b17-7+,18-8+
InChIKeyWOVBUZNAEZKWQK-ZEELXFFVSA-N
XLogP1.46
TPSA146.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.31
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-hydroxy-4-[[2-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one
CID 135421639
(6E)-2-hydroxy-6-[[2-[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,4-dien-1-one
CID 135452530
(4E)-4-[(2-benzhydrylidenehydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135521596
4-((Cyclohexylimino)methyl)benzene-1,3-diol
CID 796887
(1E,1’E)-O,O’-(Ethane-1,2-diyl)bis[2,4,5-trihydroxybenzaldehyde oxime] (5)
CID 136661637
(E)-2,4,5-Trihydroxybenzaldehyde O-methyl oxime (8)
CID 136661638
(4E)-2,3-dihydroxy-4-[(piperidin-1-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135716008
4-[(E)-[(E)-(2,4-dihydroxyphenyl)methylenehydrazono]methyl]benzene-1,3-diol
CID 135472529
(E)-2,4,5-Trihydroxybenzaldehyde oxime (7)
CID 136068748
(E)-2,4,5-Trihydroxybenzaldehyde O-benzyl oxime (9)
CID 136661639
(E)-3,4,5-Trihydroxybenzaldehyde O-methyl oxime (17)
CID 136661642
(4E)-4-[(2-diphenylphosphinothioylhydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135501965

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol (CID 172914437) is 4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol is Oc1ccc(/C=N/CC/N=C/c2ccc(O)c(O)c2O)c(O)c1O.
What is the InChIKey of 4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol?
The InChIKey is WOVBUZNAEZKWQK-ZEELXFFVSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-11-3-1-9(13(21)15(11)23)7-17-5-6-18-8-10-2-4-12(20)16(24)14(10)22/h1-4,7-8,19-24H,5-6H2/b17-7+,18-8+.
What are the key properties of 4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol?
4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol has a molecular weight of 332.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyliminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 172914437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).