4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol

C11H14N2O4 — CID 135519976

IUPAC4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/N2CCOCC2)c(O)c1O
InChIInChI=1S/C11H14N2O4/c14-9-2-1-8(10(15)11(9)16)7-12-13-3-5-17-6-4-13/h1-2,7,14-16H,3-6H2/b12-7+
InChIKeyQMKCXPQTYPNSFR-KPKJPENVSA-N
MW238.24 g/mol
LogP0.47
Rot. Bonds2

About 4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol

4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol (PubChem CID 135519976) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol
PubChem CID135519976
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/N2CCOCC2)c(O)c1O
InChIInChI=1S/C11H14N2O4/c14-9-2-1-8(10(15)11(9)16)7-12-13-3-5-17-6-4-13/h1-2,7,14-16H,3-6H2/b12-7+
InChIKeyQMKCXPQTYPNSFR-KPKJPENVSA-N
XLogP0.47
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(E)-morpholin-4-yliminomethyl]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 4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol (CID 135519976) is 4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol is Oc1ccc(/C=N/N2CCOCC2)c(O)c1O.
What is the InChIKey of 4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol?
The InChIKey is QMKCXPQTYPNSFR-KPKJPENVSA-N. The full InChI is InChI=1S/C11H14N2O4/c14-9-2-1-8(10(15)11(9)16)7-12-13-3-5-17-6-4-13/h1-2,7,14-16H,3-6H2/b12-7+.
What are the key properties of 4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol?
4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol has a molecular weight of 238.24 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-morpholin-4-yliminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135519976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).