2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline

C14H9BrClN3O — CID 63113341

IUPAC2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(Br)cccc1-c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C14H9BrClN3O/c15-11-6-2-5-10(12(11)17)14-18-13(19-20-14)8-3-1-4-9(16)7-8/h1-7H,17H2
InChIKeyKCJKFFNCVFBFFL-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.40
Rot. Bonds2

About 2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline

2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 63113341) has the molecular formula C14H9BrClN3O and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID63113341
Molecular FormulaC14H9BrClN3O
Molecular Weight350.60 g/mol
Exact Mass348.96
IUPAC Name2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(Br)cccc1-c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C14H9BrClN3O/c15-11-6-2-5-10(12(11)17)14-18-13(19-20-14)8-3-1-4-9(16)7-8/h1-7H,17H2
InChIKeyKCJKFFNCVFBFFL-UHFFFAOYSA-N
XLogP4.40
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 63113341) is 2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1c(Br)cccc1-c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is KCJKFFNCVFBFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O/c15-11-6-2-5-10(12(11)17)14-18-13(19-20-14)8-3-1-4-9(16)7-8/h1-7H,17H2.
What are the key properties of 2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 350.60 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 63113341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).