5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol

C8H9NO4 — CID 136661642

IUPAC5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol
SMILESCO/N=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H9NO4/c1-13-9-4-5-2-6(10)8(12)7(11)3-5/h2-4,10-12H,1H3/b9-4+
InChIKeyIUUTWPXCNSLFHB-RUDMXATFSA-N
MW183.16 g/mol
LogP0.78
Rot. Bonds2

About 5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol

5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol (PubChem CID 136661642) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol
PubChem CID136661642
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol
SMILESCO/N=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H9NO4/c1-13-9-4-5-2-6(10)8(12)7(11)3-5/h2-4,10-12H,1H3/b9-4+
InChIKeyIUUTWPXCNSLFHB-RUDMXATFSA-N
XLogP0.78
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol?
The IUPAC name of 5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol (CID 136661642) is 5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol is CO/N=C/c1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol?
The InChIKey is IUUTWPXCNSLFHB-RUDMXATFSA-N. The full InChI is InChI=1S/C8H9NO4/c1-13-9-4-5-2-6(10)8(12)7(11)3-5/h2-4,10-12H,1H3/b9-4+.
What are the key properties of 5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol?
5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol has a molecular weight of 183.16 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-methoxyiminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 136661642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).