(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate

C11H11NO4 — CID 54082644

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate
SMILESCC(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C11H11NO4/c1-5(13)16-12-10(14)8-6-2-3-7(4-6)9(8)11(12)15/h2-3,6-7,14-15H,4H2,1H3
InChIKeyMOEQDFMWGSRYEG-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.02
Rot. Bonds1

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate (PubChem CID 54082644) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate
PubChem CID54082644
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate
SMILESCC(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C11H11NO4/c1-5(13)16-12-10(14)8-6-2-3-7(4-6)9(8)11(12)15/h2-3,6-7,14-15H,4H2,1H3
InChIKeyMOEQDFMWGSRYEG-UHFFFAOYSA-N
XLogP1.02
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 53798661
4-Hydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53869288
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) trifluoromethanesulfonate
CID 53639739
(1,3-dihydroxy-4-prop-1-enyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
CID 53790706
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 54019548
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
CID 90762748
Trifluoromethyl 3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-sulfonate
CID 90767544
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90878464
Octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
CID 90985724
4-(Trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91008147
8-Hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
CID 91062500
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 91365948

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate (CID 54082644) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate is CC(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate?
The InChIKey is MOEQDFMWGSRYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-5(13)16-12-10(14)8-6-2-3-7(4-6)9(8)11(12)15/h2-3,6-7,14-15H,4H2,1H3.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate has a molecular weight of 221.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) acetate is sourced from PubChem (CID 54082644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).