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

C14H8BrClIN3O — CID 115565473

IUPAC2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
SMILESNc1ccc(I)cc1-c1nc(-c2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C14H8BrClIN3O/c15-10-5-7(1-3-11(10)16)13-19-14(21-20-13)9-6-8(17)2-4-12(9)18/h1-6H,18H2
InChIKeyMSEZLLLETZNCIN-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.01
Rot. Bonds2

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

2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline (PubChem CID 115565473) has the molecular formula C14H8BrClIN3O and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline.

Molecular Properties

Compound Name2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
PubChem CID115565473
Molecular FormulaC14H8BrClIN3O
Molecular Weight476.50 g/mol
Exact Mass474.86
IUPAC Name2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
SMILESNc1ccc(I)cc1-c1nc(-c2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C14H8BrClIN3O/c15-10-5-7(1-3-11(10)16)13-19-14(21-20-13)9-6-8(17)2-4-12(9)18/h1-6H,18H2
InChIKeyMSEZLLLETZNCIN-UHFFFAOYSA-N
XLogP5.01
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-amino-5-iodophenyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888853
4-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-amine
CID 136924193
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 81494253
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82788167
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82789550
3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928478
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-chlorophenol
CID 136920369
5-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706897
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 82788705
4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 136984308
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82810045

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline?
The IUPAC name of 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline (CID 115565473) is 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline.
What is the SMILES notation for 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline?
The canonical SMILES for 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline is Nc1ccc(I)cc1-c1nc(-c2ccc(Cl)c(Br)c2)no1.
What is the InChIKey of 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline?
The InChIKey is MSEZLLLETZNCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClIN3O/c15-10-5-7(1-3-11(10)16)13-19-14(21-20-13)9-6-8(17)2-4-12(9)18/h1-6H,18H2.
What are the key properties of 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline?
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline has a molecular weight of 476.50 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline is sourced from PubChem (CID 115565473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).