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

C15H11BrClN3O — CID 103083253

IUPAC4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
SMILESCc1cc(Br)ccc1-c1noc(-c2ccc(N)cc2Cl)n1
InChIInChI=1S/C15H11BrClN3O/c1-8-6-9(16)2-4-11(8)14-19-15(21-20-14)12-5-3-10(18)7-13(12)17/h2-7H,18H2,1H3
InChIKeyKQYRPGBFZPUCAT-UHFFFAOYSA-N
MW364.63 g/mol
LogP4.71
Rot. Bonds2

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

4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline (PubChem CID 103083253) has the molecular formula C15H11BrClN3O and a molecular weight of 364.63 g/mol. Its IUPAC name is 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline.

Molecular Properties

Compound Name4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
PubChem CID103083253
Molecular FormulaC15H11BrClN3O
Molecular Weight364.63 g/mol
Exact Mass362.98
IUPAC Name4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
SMILESCc1cc(Br)ccc1-c1noc(-c2ccc(N)cc2Cl)n1
InChIInChI=1S/C15H11BrClN3O/c1-8-6-9(16)2-4-11(8)14-19-15(21-20-14)12-5-3-10(18)7-13(12)17/h2-7H,18H2,1H3
InChIKeyKQYRPGBFZPUCAT-UHFFFAOYSA-N
XLogP4.71
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 54.71
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

4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795645
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 61399103
3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62100293
5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole
CID 112571812
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 103083212
3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63840346
5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 103083299
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 60862549
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 81261221
3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795545
3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 61398974
3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 61399080

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
The IUPAC name of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline (CID 103083253) is 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline.
What is the SMILES notation for 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
The canonical SMILES for 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline is Cc1cc(Br)ccc1-c1noc(-c2ccc(N)cc2Cl)n1.
What is the InChIKey of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
The InChIKey is KQYRPGBFZPUCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3O/c1-8-6-9(16)2-4-11(8)14-19-15(21-20-14)12-5-3-10(18)7-13(12)17/h2-7H,18H2,1H3.
What are the key properties of 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline?
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline has a molecular weight of 364.63 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline is sourced from PubChem (CID 103083253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).