1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol

C9H16N2O — CID 127009315

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol
SMILESC=CC(O)C1CN2CCN1CC2
InChIInChI=1S/C9H16N2O/c1-2-9(12)8-7-10-3-5-11(8)6-4-10/h2,8-9,12H,1,3-7H2
InChIKeyWKDCPYQPCIQVHV-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.47
Rot. Bonds2

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol (PubChem CID 127009315) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol
PubChem CID127009315
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol
SMILESC=CC(O)C1CN2CCN1CC2
InChIInChI=1S/C9H16N2O/c1-2-9(12)8-7-10-3-5-11(8)6-4-10/h2,8-9,12H,1,3-7H2
InChIKeyWKDCPYQPCIQVHV-UHFFFAOYSA-N
XLogP-0.47
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol (CID 127009315) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol is C=CC(O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol?
The InChIKey is WKDCPYQPCIQVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-2-9(12)8-7-10-3-5-11(8)6-4-10/h2,8-9,12H,1,3-7H2.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol has a molecular weight of 168.24 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 127009315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).