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

C14H9BrClN3O — CID 103825966

IUPAC2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccccc1-c1noc(-c2cc(Cl)cc(Br)c2)n1
InChIInChI=1S/C14H9BrClN3O/c15-9-5-8(6-10(16)7-9)14-18-13(19-20-14)11-3-1-2-4-12(11)17/h1-7H,17H2
InChIKeyOCRSRILORRNRID-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.40
Rot. Bonds2

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

2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 103825966) has the molecular formula C14H9BrClN3O and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID103825966
Molecular FormulaC14H9BrClN3O
Molecular Weight350.60 g/mol
Exact Mass348.96
IUPAC Name2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccccc1-c1noc(-c2cc(Cl)cc(Br)c2)n1
InChIInChI=1S/C14H9BrClN3O/c15-9-5-8(6-10(16)7-9)14-18-13(19-20-14)11-3-1-2-4-12(11)17/h1-7H,17H2
InChIKeyOCRSRILORRNRID-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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Related Compounds

2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 177381757
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43329885
2-amino-6-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136888709
2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine
CID 114018373
3-(3-bromo-5-chlorophenyl)-4-(2-fluorophenyl)-1,2-oxazol-5-amine
CID 107955314
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82810045
5-(3-bromo-5-chlorophenyl)-4-(2-chlorophenyl)-1,2-oxazol-3-amine
CID 107954780
4-[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525094
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114329249
2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline
CID 66484557
2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63113341
2-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62661065

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline (CID 103825966) is 2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline is Nc1ccccc1-c1noc(-c2cc(Cl)cc(Br)c2)n1.
What is the InChIKey of 2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is OCRSRILORRNRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O/c15-9-5-8(6-10(16)7-9)14-18-13(19-20-14)11-3-1-2-4-12(11)17/h1-7H,17H2.
What are the key properties of 2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
2-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-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-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 103825966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).