4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

C14H16BrN5O — CID 79959604

IUPAC4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(Br)cc1-c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C14H16BrN5O/c15-9-1-2-11(16)10(7-9)14-17-13(18-21-14)12-8-19-3-5-20(12)6-4-19/h1-2,7,12H,3-6,8,16H2
InChIKeyLMJMYOXWYPWKNC-UHFFFAOYSA-N
MW350.22 g/mol
LogP1.75
Rot. Bonds2

About 4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 79959604) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is 4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID79959604
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(Br)cc1-c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C14H16BrN5O/c15-9-1-2-11(16)10(7-9)14-17-13(18-21-14)12-8-19-3-5-20(12)6-4-19/h1-2,7,12H,3-6,8,16H2
InChIKeyLMJMYOXWYPWKNC-UHFFFAOYSA-N
XLogP1.75
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 79959604) is 4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(Br)cc1-c1nc(C2CN3CCN2CC3)no1.
What is the InChIKey of 4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is LMJMYOXWYPWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O/c15-9-1-2-11(16)10(7-9)14-17-13(18-21-14)12-8-19-3-5-20(12)6-4-19/h1-2,7,12H,3-6,8,16H2.
What are the key properties of 4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 350.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 79959604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).