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

C15H12BrN3O2 — CID 115411790

IUPAC2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nc(-c3ccccc3Br)no2)c1
InChIInChI=1S/C15H12BrN3O2/c1-20-9-6-7-13(17)11(8-9)15-18-14(19-21-15)10-4-2-3-5-12(10)16/h2-8H,17H2,1H3
InChIKeyYVNQKPBQNZZQDJ-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.76
Rot. Bonds3

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

2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline (PubChem CID 115411790) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
PubChem CID115411790
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nc(-c3ccccc3Br)no2)c1
InChIInChI=1S/C15H12BrN3O2/c1-20-9-6-7-13(17)11(8-9)15-18-14(19-21-15)10-4-2-3-5-12(10)16/h2-8H,17H2,1H3
InChIKeyYVNQKPBQNZZQDJ-UHFFFAOYSA-N
XLogP3.76
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(2-bromophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 752271
4-bromo-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62072815
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738
4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779
4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 82896198
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 113305047
5-(2-bromo-5-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2742649
5-(2-bromophenyl)-3-[2-methoxy-6-(3-methoxyphenyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 2029273
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 107923647
5-methoxy-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115411776
5-(2-bromophenyl)-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 19332501
4-methoxy-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741295

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline?
The IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline (CID 115411790) is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline.
What is the SMILES notation for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline?
The canonical SMILES for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline is COc1ccc(N)c(-c2nc(-c3ccccc3Br)no2)c1.
What is the InChIKey of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline?
The InChIKey is YVNQKPBQNZZQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-20-9-6-7-13(17)11(8-9)15-18-14(19-21-15)10-4-2-3-5-12(10)16/h2-8H,17H2,1H3.
What are the key properties of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline?
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline has a molecular weight of 346.18 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline is sourced from PubChem (CID 115411790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).