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

C16H12ClN3O — CID 115340239

IUPAC3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESNc1cccc(/C=C/c2nc(-c3ccccc3Cl)no2)c1
InChIInChI=1S/C16H12ClN3O/c17-14-7-2-1-6-13(14)16-19-15(21-20-16)9-8-11-4-3-5-12(18)10-11/h1-10H,18H2/b9-8+
InChIKeyGIRLORAJVNKKEU-CMDGGOBGSA-N
MW297.75 g/mol
LogP4.14
Rot. Bonds3

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

3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (PubChem CID 115340239) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.

Molecular Properties

Compound Name3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
PubChem CID115340239
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESNc1cccc(/C=C/c2nc(-c3ccccc3Cl)no2)c1
InChIInChI=1S/C16H12ClN3O/c17-14-7-2-1-6-13(14)16-19-15(21-20-16)9-8-11-4-3-5-12(18)10-11/h1-10H,18H2/b9-8+
InChIKeyGIRLORAJVNKKEU-CMDGGOBGSA-N
XLogP4.14
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(E)-2-(3-aminophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921074
3-[(E)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 115340149
3-[(E)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 115340174
3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 82896372
3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62100293
4-[(E)-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115342442
4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 133064436
3-[(E)-2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzonitrile
CID 166214507
3-[(E)-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340336
3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 116632651
3-[(E)-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340155
2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330453

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The IUPAC name of 3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (CID 115340239) is 3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.
What is the SMILES notation for 3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The canonical SMILES for 3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is Nc1cccc(/C=C/c2nc(-c3ccccc3Cl)no2)c1.
What is the InChIKey of 3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The InChIKey is GIRLORAJVNKKEU-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-14-7-2-1-6-13(14)16-19-15(21-20-16)9-8-11-4-3-5-12(18)10-11/h1-10H,18H2/b9-8+.
What are the key properties of 3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline has a molecular weight of 297.75 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is sourced from PubChem (CID 115340239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).