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

C14H9BrClN3O — CID 61399103

IUPAC4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
SMILESNc1ccc(-c2nc(-c3cccc(Br)c3)no2)c(Cl)c1
InChIInChI=1S/C14H9BrClN3O/c15-9-3-1-2-8(6-9)13-18-14(20-19-13)11-5-4-10(17)7-12(11)16/h1-7H,17H2
InChIKeyNPKRHFBOJGOGMZ-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.40
Rot. Bonds2

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

4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline (PubChem CID 61399103) has the molecular formula C14H9BrClN3O and a molecular weight of 350.60 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
PubChem CID61399103
Molecular FormulaC14H9BrClN3O
Molecular Weight350.60 g/mol
Exact Mass348.96
IUPAC Name4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
SMILESNc1ccc(-c2nc(-c3cccc(Br)c3)no2)c(Cl)c1
InChIInChI=1S/C14H9BrClN3O/c15-9-3-1-2-8(6-9)13-18-14(20-19-13)11-5-4-10(17)7-12(11)16/h1-7H,17H2
InChIKeyNPKRHFBOJGOGMZ-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-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 8895091
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 103083253
5-(3-bromophenyl)-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 19326705
3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62100293
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 60862549
3-(3-bromophenyl)-5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazole
CID 8895295
3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole
CID 8895447
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 63652636
3-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 1372272
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 62787081
2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63113341

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
The IUPAC name of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline (CID 61399103) is 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline.
What is the SMILES notation for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
The canonical SMILES for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline is Nc1ccc(-c2nc(-c3cccc(Br)c3)no2)c(Cl)c1.
What is the InChIKey of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
The InChIKey is NPKRHFBOJGOGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O/c15-9-3-1-2-8(6-9)13-18-14(20-19-13)11-5-4-10(17)7-12(11)16/h1-7H,17H2.
What are the key properties of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-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 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline is sourced from PubChem (CID 61399103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).