2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline

C13H7BrCl2N4O — CID 107051170

IUPAC2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
SMILESNc1c(Cl)ccc(Cl)c1-c1nc(-c2ccc(Br)cn2)no1
InChIInChI=1S/C13H7BrCl2N4O/c14-6-1-4-9(18-5-6)12-19-13(21-20-12)10-7(15)2-3-8(16)11(10)17/h1-5H,17H2
InChIKeyBWTKXNZRAGUFAH-UHFFFAOYSA-N
MW386.04 g/mol
LogP4.45
Rot. Bonds2

About 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline

2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline (PubChem CID 107051170) has the molecular formula C13H7BrCl2N4O and a molecular weight of 386.04 g/mol. Its IUPAC name is 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline.

Molecular Properties

Compound Name2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
PubChem CID107051170
Molecular FormulaC13H7BrCl2N4O
Molecular Weight386.04 g/mol
Exact Mass383.92
IUPAC Name2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
SMILESNc1c(Cl)ccc(Cl)c1-c1nc(-c2ccc(Br)cn2)no1
InChIInChI=1S/C13H7BrCl2N4O/c14-6-1-4-9(18-5-6)12-19-13(21-20-12)10-7(15)2-3-8(16)11(10)17/h1-5H,17H2
InChIKeyBWTKXNZRAGUFAH-UHFFFAOYSA-N
XLogP4.45
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.04
LogP ≤ 54.45
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-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811738
2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
CID 107050811
3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050440
2-chloro-6-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107051015
3-(5-bromo-2-pyridinyl)-5-methyl-1,2,4-oxadiazole
CID 23438610
4-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136871087
3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050837
2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-5-methylphenol
CID 136715466
3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050703
5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62960473
3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050900
2-fluoro-5-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79719610

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline?
The IUPAC name of 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline (CID 107051170) is 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline.
What is the SMILES notation for 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline?
The canonical SMILES for 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline is Nc1c(Cl)ccc(Cl)c1-c1nc(-c2ccc(Br)cn2)no1.
What is the InChIKey of 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline?
The InChIKey is BWTKXNZRAGUFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N4O/c14-6-1-4-9(18-5-6)12-19-13(21-20-12)10-7(15)2-3-8(16)11(10)17/h1-5H,17H2.
What are the key properties of 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline?
2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline has a molecular weight of 386.04 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline is sourced from PubChem (CID 107051170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).