2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline

C13H9ClN4O — CID 66484557

IUPAC2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccccc1-c1noc(-c2ccncc2Cl)n1
InChIInChI=1S/C13H9ClN4O/c14-10-7-16-6-5-8(10)13-17-12(18-19-13)9-3-1-2-4-11(9)15/h1-7H,15H2
InChIKeyIVFHVVXYKDPGCC-UHFFFAOYSA-N
MW272.70 g/mol
LogP3.03
Rot. Bonds2

About 2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline

2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 66484557) has the molecular formula C13H9ClN4O and a molecular weight of 272.70 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID66484557
Molecular FormulaC13H9ClN4O
Molecular Weight272.70 g/mol
Exact Mass272.05
IUPAC Name2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccccc1-c1noc(-c2ccncc2Cl)n1
InChIInChI=1S/C13H9ClN4O/c14-10-7-16-6-5-8(10)13-17-12(18-19-13)9-3-1-2-4-11(9)15/h1-7H,15H2
InChIKeyIVFHVVXYKDPGCC-UHFFFAOYSA-N
XLogP3.03
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline (CID 66484557) is 2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline is Nc1ccccc1-c1noc(-c2ccncc2Cl)n1.
What is the InChIKey of 2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is IVFHVVXYKDPGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O/c14-10-7-16-6-5-8(10)13-17-12(18-19-13)9-3-1-2-4-11(9)15/h1-7H,15H2.
What are the key properties of 2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline?
2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 272.70 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 66484557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).