ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole

C11H16N2O — CID 143524389

IUPACethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESC=C/C=C(\C=C)c1nnc(C)o1.CC
InChIInChI=1S/C9H10N2O.C2H6/c1-4-6-8(5-2)9-11-10-7(3)12-9;1-2/h4-6H,1-2H2,3H3;1-2H3/b8-6+;
InChIKeyZCSMYPKEZODMNO-WVLIHFOGSA-N
MW192.26 g/mol
LogP3.16
Rot. Bonds3

About ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole

ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 143524389) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID143524389
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESC=C/C=C(\C=C)c1nnc(C)o1.CC
InChIInChI=1S/C9H10N2O.C2H6/c1-4-6-8(5-2)9-11-10-7(3)12-9;1-2/h4-6H,1-2H2,3H3;1-2H3/b8-6+;
InChIKeyZCSMYPKEZODMNO-WVLIHFOGSA-N
XLogP3.16
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole (CID 143524389) is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole is C=C/C=C(\C=C)c1nnc(C)o1.CC.
What is the InChIKey of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is ZCSMYPKEZODMNO-WVLIHFOGSA-N. The full InChI is InChI=1S/C9H10N2O.C2H6/c1-4-6-8(5-2)9-11-10-7(3)12-9;1-2/h4-6H,1-2H2,3H3;1-2H3/b8-6+;.
What are the key properties of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole?
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 192.26 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 143524389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).