3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline

C14H9BrClN3O — CID 60862549

IUPAC3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nc(-c3ccc(Br)cc3)no2)c1
InChIInChI=1S/C14H9BrClN3O/c15-9-3-1-8(2-4-9)13-18-14(20-19-13)11-7-10(17)5-6-12(11)16/h1-7H,17H2
InChIKeySKWMUEGQJYZSQM-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.40
Rot. Bonds2

About 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline (PubChem CID 60862549) has the molecular formula C14H9BrClN3O and a molecular weight of 350.60 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
PubChem CID60862549
Molecular FormulaC14H9BrClN3O
Molecular Weight350.60 g/mol
Exact Mass348.96
IUPAC Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nc(-c3ccc(Br)cc3)no2)c1
InChIInChI=1S/C14H9BrClN3O/c15-9-3-1-8(2-4-9)13-18-14(20-19-13)11-7-10(17)5-6-12(11)16/h1-7H,17H2
InChIKeySKWMUEGQJYZSQM-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

3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 82788705
3-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 1372272
4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296567
4-[5-(2-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103763599
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 61399103
4-[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525094
4-chloro-3-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103442570
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 103083253
4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 63195043
4-chloro-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503297
4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 106855007

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline?
The IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline (CID 60862549) is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline?
The canonical SMILES for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline is Nc1ccc(Cl)c(-c2nc(-c3ccc(Br)cc3)no2)c1.
What is the InChIKey of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline?
The InChIKey is SKWMUEGQJYZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O/c15-9-3-1-8(2-4-9)13-18-14(20-19-13)11-7-10(17)5-6-12(11)16/h1-7H,17H2.
What are the key properties of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline?
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline 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 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline is sourced from PubChem (CID 60862549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).