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

C14H16ClN5O — CID 79959995

IUPAC2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CN4CCN3CC4)no2)cc1Cl
InChIInChI=1S/C14H16ClN5O/c15-10-7-9(1-2-11(10)16)14-17-13(18-21-14)12-8-19-3-5-20(12)6-4-19/h1-2,7,12H,3-6,8,16H2
InChIKeyFAISHXUBRKQQDG-UHFFFAOYSA-N
MW305.77 g/mol
LogP1.64
Rot. Bonds2

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

2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 79959995) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is 2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID79959995
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CN4CCN3CC4)no2)cc1Cl
InChIInChI=1S/C14H16ClN5O/c15-10-7-9(1-2-11(10)16)14-17-13(18-21-14)12-8-19-3-5-20(12)6-4-19/h1-2,7,12H,3-6,8,16H2
InChIKeyFAISHXUBRKQQDG-UHFFFAOYSA-N
XLogP1.64
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 51.64
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 2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 79959995) is 2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(C3CN4CCN3CC4)no2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is FAISHXUBRKQQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O/c15-10-7-9(1-2-11(10)16)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 2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 305.77 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 79959995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).