3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline

C11H11N3O — CID 133064047

IUPAC3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline
SMILESC=C(C)c1nc(-c2cccc(N)c2)no1
InChIInChI=1S/C11H11N3O/c1-7(2)11-13-10(14-15-11)8-4-3-5-9(12)6-8/h3-6H,1,12H2,2H3
InChIKeyCJEZUXFRZSGJGY-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.35
Rot. Bonds2

About 3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline

3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline (PubChem CID 133064047) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline.

Molecular Properties

Compound Name3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline
PubChem CID133064047
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline
SMILESC=C(C)c1nc(-c2cccc(N)c2)no1
InChIInChI=1S/C11H11N3O/c1-7(2)11-13-10(14-15-11)8-4-3-5-9(12)6-8/h3-6H,1,12H2,2H3
InChIKeyCJEZUXFRZSGJGY-UHFFFAOYSA-N
XLogP2.35
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.35
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-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The IUPAC name of 3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline (CID 133064047) is 3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline.
What is the SMILES notation for 3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The canonical SMILES for 3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline is C=C(C)c1nc(-c2cccc(N)c2)no1.
What is the InChIKey of 3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The InChIKey is CJEZUXFRZSGJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-7(2)11-13-10(14-15-11)8-4-3-5-9(12)6-8/h3-6H,1,12H2,2H3.
What are the key properties of 3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline?
3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline has a molecular weight of 201.23 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-prop-1-en-2-yl-1,2,4-oxadiazol-3-yl)aniline is sourced from PubChem (CID 133064047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).