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

C10H11NO2 — CID 54009209

IUPAC4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1[nH]c(O)c2c1C1C=CC2CC1
InChIInChI=1S/C10H11NO2/c12-9-7-5-1-2-6(4-3-5)8(7)10(13)11-9/h1-2,5-6,11-13H,3-4H2
InChIKeyKRCISCJDZIYPNH-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.96
Rot. Bonds

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

4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 54009209) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID54009209
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1[nH]c(O)c2c1C1C=CC2CC1
InChIInChI=1S/C10H11NO2/c12-9-7-5-1-2-6(4-3-5)8(7)10(13)11-9/h1-2,5-6,11-13H,3-4H2
InChIKeyKRCISCJDZIYPNH-UHFFFAOYSA-N
XLogP1.96
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 54009209) is 4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Oc1[nH]c(O)c2c1C1C=CC2CC1.
What is the InChIKey of 4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is KRCISCJDZIYPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c12-9-7-5-1-2-6(4-3-5)8(7)10(13)11-9/h1-2,5-6,11-13H,3-4H2.
What are the key properties of 4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 177.20 g/mol, XLogP of 1.96, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54009209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).