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

C10H9N3O — CID 21448290

IUPAC3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline
SMILESNc1cccc(/C=C/c2ncon2)c1
InChIInChI=1S/C10H9N3O/c11-9-3-1-2-8(6-9)4-5-10-12-7-14-13-10/h1-7H,11H2/b5-4+
InChIKeyMNMUEUXICYJDOK-SNAWJCMRSA-N
MW187.20 g/mol
LogP1.82
Rot. Bonds2

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

3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline (PubChem CID 21448290) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline.

Molecular Properties

Compound Name3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline
PubChem CID21448290
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline
SMILESNc1cccc(/C=C/c2ncon2)c1
InChIInChI=1S/C10H9N3O/c11-9-3-1-2-8(6-9)4-5-10-12-7-14-13-10/h1-7H,11H2/b5-4+
InChIKeyMNMUEUXICYJDOK-SNAWJCMRSA-N
XLogP1.82
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.82
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 3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline?
The IUPAC name of 3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline (CID 21448290) is 3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline.
What is the SMILES notation for 3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline?
The canonical SMILES for 3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline is Nc1cccc(/C=C/c2ncon2)c1.
What is the InChIKey of 3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline?
The InChIKey is MNMUEUXICYJDOK-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H9N3O/c11-9-3-1-2-8(6-9)4-5-10-12-7-14-13-10/h1-7H,11H2/b5-4+.
What are the key properties of 3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline?
3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline has a molecular weight of 187.20 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1,2,4-oxadiazol-3-yl)ethenyl]aniline is sourced from PubChem (CID 21448290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).