4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline

C16H13N3O — CID 133064436

IUPAC4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIInChI=1S/C16H13N3O/c17-14-9-7-13(8-10-14)16-18-15(20-19-16)11-6-12-4-2-1-3-5-12/h1-11H,17H2/b11-6+
InChIKeyXHISRBKCQNHGAE-IZZDOVSWSA-N
MW263.30 g/mol
LogP3.49
Rot. Bonds3

About 4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline

4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 133064436) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID133064436
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIInChI=1S/C16H13N3O/c17-14-9-7-13(8-10-14)16-18-15(20-19-16)11-6-12-4-2-1-3-5-12/h1-11H,17H2/b11-6+
InChIKeyXHISRBKCQNHGAE-IZZDOVSWSA-N
XLogP3.49
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline (CID 133064436) is 4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline is Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1.
What is the InChIKey of 4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is XHISRBKCQNHGAE-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H13N3O/c17-14-9-7-13(8-10-14)16-18-15(20-19-16)11-6-12-4-2-1-3-5-12/h1-11H,17H2/b11-6+.
What are the key properties of 4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline?
4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 263.30 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 133064436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).