5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

C13H10BrN5O — CID 107811738

IUPAC5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc(-c3ccc(Br)cn3)no2)c1
InChIInChI=1S/C13H10BrN5O/c14-8-1-2-11(17-6-8)12-18-13(20-19-12)7-3-9(15)5-10(16)4-7/h1-6H,15-16H2
InChIKeyMRQZDXITPRUVBX-UHFFFAOYSA-N
MW332.16 g/mol
LogP2.73
Rot. Bonds2

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

5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (PubChem CID 107811738) has the molecular formula C13H10BrN5O and a molecular weight of 332.16 g/mol. Its IUPAC name is 5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
PubChem CID107811738
Molecular FormulaC13H10BrN5O
Molecular Weight332.16 g/mol
Exact Mass331.01
IUPAC Name5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc(-c3ccc(Br)cn3)no2)c1
InChIInChI=1S/C13H10BrN5O/c14-8-1-2-11(17-6-8)12-18-13(20-19-12)7-3-9(15)5-10(16)4-7/h1-6H,15-16H2
InChIKeyMRQZDXITPRUVBX-UHFFFAOYSA-N
XLogP2.73
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
CID 107051170
3-(5-bromo-2-pyridinyl)-5-methyl-1,2,4-oxadiazole
CID 23438610
2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-5-methylphenol
CID 136715466
4-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136871087
5-(3,5-dimethylphenyl)-3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole
CID 11242644
3-[5-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenol
CID 55152491
2-fluoro-5-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79719610
5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107923480
5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole
CID 21058053
5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62960473
5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzene-1,3-diamine
CID 107811588
3-(5-bromo-2-pyridinyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900829

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (CID 107811738) is 5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is Nc1cc(N)cc(-c2nc(-c3ccc(Br)cn3)no2)c1.
What is the InChIKey of 5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The InChIKey is MRQZDXITPRUVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O/c14-8-1-2-11(17-6-8)12-18-13(20-19-12)7-3-9(15)5-10(16)4-7/h1-6H,15-16H2.
What are the key properties of 5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine has a molecular weight of 332.16 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 107811738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).