4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C11H13NO4 — CID 91480797

IUPAC4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESCOC12C=CC(CC1)c1c2c(O)n(O)c1O
InChIInChI=1S/C11H13NO4/c1-16-11-4-2-6(3-5-11)7-8(11)10(14)12(15)9(7)13/h2,4,6,13-15H,3,5H2,1H3
InChIKeySYMVEWCAUNDBHC-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.43
Rot. Bonds1

About 4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 91480797) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID91480797
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESCOC12C=CC(CC1)c1c2c(O)n(O)c1O
InChIInChI=1S/C11H13NO4/c1-16-11-4-2-6(3-5-11)7-8(11)10(14)12(15)9(7)13/h2,4,6,13-15H,3,5H2,1H3
InChIKeySYMVEWCAUNDBHC-UHFFFAOYSA-N
XLogP1.43
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol 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-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 91480797) is 4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is COC12C=CC(CC1)c1c2c(O)n(O)c1O.
What is the InChIKey of 4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is SYMVEWCAUNDBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-11-4-2-6(3-5-11)7-8(11)10(14)12(15)9(7)13/h2,4,6,13-15H,3,5H2,1H3.
What are the key properties of 4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 223.23 g/mol, XLogP of 1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methoxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91480797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).