3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole

C9H12N2O — CID 143344953

IUPAC3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole
SMILESC/C=C\C=CCc1nonc1C
InChIInChI=1S/C9H12N2O/c1-3-4-5-6-7-9-8(2)10-12-11-9/h3-6H,7H2,1-2H3/b4-3-,6-5?
InChIKeyVWNHRNBGTXRXTI-KWRQCDRVSA-N
MW164.21 g/mol
LogP2.05
Rot. Bonds3

About 3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole

3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole (PubChem CID 143344953) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole
PubChem CID143344953
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole
SMILESC/C=C\C=CCc1nonc1C
InChIInChI=1S/C9H12N2O/c1-3-4-5-6-7-9-8(2)10-12-11-9/h3-6H,7H2,1-2H3/b4-3-,6-5?
InChIKeyVWNHRNBGTXRXTI-KWRQCDRVSA-N
XLogP2.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 52.05
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 3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole?
The IUPAC name of 3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole (CID 143344953) is 3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole?
The canonical SMILES for 3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole is C/C=C\C=CCc1nonc1C.
What is the InChIKey of 3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole?
The InChIKey is VWNHRNBGTXRXTI-KWRQCDRVSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-4-5-6-7-9-8(2)10-12-11-9/h3-6H,7H2,1-2H3/b4-3-,6-5?.
What are the key properties of 3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole?
3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole has a molecular weight of 164.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-hexa-2,4-dienyl]-4-methyl-1,2,5-oxadiazole is sourced from PubChem (CID 143344953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).