4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol

C13H11NO4 — CID 135839393

IUPAC4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol
SMILESOc1ccccc1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C13H11NO4/c15-10-4-2-1-3-9(10)14-7-8-5-6-11(16)13(18)12(8)17/h1-7,15-18H/b14-7+
InChIKeyFZYJCNUHRZUMLO-VGOFMYFVSA-N
MW245.23 g/mol
LogP2.26
Rot. Bonds2

About 4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol

4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol (PubChem CID 135839393) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol
PubChem CID135839393
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol
SMILESOc1ccccc1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C13H11NO4/c15-10-4-2-1-3-9(10)14-7-8-5-6-11(16)13(18)12(8)17/h1-7,15-18H/b14-7+
InChIKeyFZYJCNUHRZUMLO-VGOFMYFVSA-N
XLogP2.26
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol (CID 135839393) is 4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol is Oc1ccccc1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is FZYJCNUHRZUMLO-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H11NO4/c15-10-4-2-1-3-9(10)14-7-8-5-6-11(16)13(18)12(8)17/h1-7,15-18H/b14-7+.
What are the key properties of 4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol?
4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 245.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyphenyl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135839393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).