2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride

C8H16ClNO3 — CID 3083918

IUPAC2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride
SMILESCl.OCC1N2CCC(CC2)C1(O)O
InChIInChI=1S/C8H15NO3.ClH/c10-5-7-8(11,12)6-1-3-9(7)4-2-6;/h6-7,10-12H,1-5H2;1H
InChIKeyFUCINBXREPZIOU-UHFFFAOYSA-N
MW209.67 g/mol
LogP-0.82
Rot. Bonds1

About 2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride

2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride (PubChem CID 3083918) has the molecular formula C8H16ClNO3 and a molecular weight of 209.67 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride
PubChem CID3083918
Molecular FormulaC8H16ClNO3
Molecular Weight209.67 g/mol
Exact Mass209.08
IUPAC Name2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride
SMILESCl.OCC1N2CCC(CC2)C1(O)O
InChIInChI=1S/C8H15NO3.ClH/c10-5-7-8(11,12)6-1-3-9(7)4-2-6;/h6-7,10-12H,1-5H2;1H
InChIKeyFUCINBXREPZIOU-UHFFFAOYSA-N
XLogP-0.82
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.67
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride?
The IUPAC name of 2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride (CID 3083918) is 2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride.
What is the SMILES notation for 2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride?
The canonical SMILES for 2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride is Cl.OCC1N2CCC(CC2)C1(O)O.
What is the InChIKey of 2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride?
The InChIKey is FUCINBXREPZIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3.ClH/c10-5-7-8(11,12)6-1-3-9(7)4-2-6;/h6-7,10-12H,1-5H2;1H.
What are the key properties of 2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride?
2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride has a molecular weight of 209.67 g/mol, XLogP of -0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-azabicyclo[2.2.2]octane-3,3-diol;hydrochloride is sourced from PubChem (CID 3083918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).