1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol

C8H13NO — CID 13362462

IUPAC1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol
SMILESOCC1=CC2CCN1CC2
InChIInChI=1S/C8H13NO/c10-6-8-5-7-1-3-9(8)4-2-7/h5,7,10H,1-4,6H2
InChIKeyIGQBYDNDCVPROL-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.59
Rot. Bonds1

About 1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol

1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol (PubChem CID 13362462) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol
PubChem CID13362462
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol
SMILESOCC1=CC2CCN1CC2
InChIInChI=1S/C8H13NO/c10-6-8-5-7-1-3-9(8)4-2-7/h5,7,10H,1-4,6H2
InChIKeyIGQBYDNDCVPROL-UHFFFAOYSA-N
XLogP0.59
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol?
The IUPAC name of 1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol (CID 13362462) is 1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol.
What is the SMILES notation for 1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol?
The canonical SMILES for 1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol is OCC1=CC2CCN1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol?
The InChIKey is IGQBYDNDCVPROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c10-6-8-5-7-1-3-9(8)4-2-7/h5,7,10H,1-4,6H2.
What are the key properties of 1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol?
1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol has a molecular weight of 139.20 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]oct-2-en-2-ylmethanol is sourced from PubChem (CID 13362462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).