5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole

C13H16N2O — CID 177001392

IUPAC5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole
SMILESC=C/C(=C\C(=C)C1CC1)c1nc(CC)no1
InChIInChI=1S/C13H16N2O/c1-4-10(8-9(3)11-6-7-11)13-14-12(5-2)15-16-13/h4,8,11H,1,3,5-7H2,2H3/b10-8+
InChIKeyDALDBWLTKLQVDN-CSKARUKUSA-N
MW216.28 g/mol
LogP3.17
Rot. Bonds5

About 5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole

5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole (PubChem CID 177001392) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole
PubChem CID177001392
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole
SMILESC=C/C(=C\C(=C)C1CC1)c1nc(CC)no1
InChIInChI=1S/C13H16N2O/c1-4-10(8-9(3)11-6-7-11)13-14-12(5-2)15-16-13/h4,8,11H,1,3,5-7H2,2H3/b10-8+
InChIKeyDALDBWLTKLQVDN-CSKARUKUSA-N
XLogP3.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole (CID 177001392) is 5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole is C=C/C(=C\C(=C)C1CC1)c1nc(CC)no1.
What is the InChIKey of 5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole?
The InChIKey is DALDBWLTKLQVDN-CSKARUKUSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-10(8-9(3)11-6-7-11)13-14-12(5-2)15-16-13/h4,8,11H,1,3,5-7H2,2H3/b10-8+.
What are the key properties of 5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole?
5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole has a molecular weight of 216.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-5-cyclopropylhexa-1,3,5-trien-3-yl]-3-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 177001392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).