1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol

C18H22N2O2 — CID 139198907

IUPAC1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol
SMILESC1CN2CCN1CC2.Oc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C12H10O2.C6H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-8-5-3-7(1)4-6-8/h1-8,13-14H;1-6H2
InChIKeyOWCKAJKJWYWRKU-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.38
Rot. Bonds1

About 1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol

1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol (PubChem CID 139198907) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol
PubChem CID139198907
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol
SMILESC1CN2CCN1CC2.Oc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C12H10O2.C6H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-8-5-3-7(1)4-6-8/h1-8,13-14H;1-6H2
InChIKeyOWCKAJKJWYWRKU-UHFFFAOYSA-N
XLogP2.38
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol (CID 139198907) is 1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol is C1CN2CCN1CC2.Oc1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol?
The InChIKey is OWCKAJKJWYWRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2.C6H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-8-5-3-7(1)4-6-8/h1-8,13-14H;1-6H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol?
1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol has a molecular weight of 298.39 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;4-(4-hydroxyphenyl)phenol is sourced from PubChem (CID 139198907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).