2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole

C10H12N2O — CID 123142500

IUPAC2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole
SMILESC=CC=C(C=CC)c1nnc(C)o1
InChIInChI=1S/C10H12N2O/c1-4-6-9(7-5-2)10-12-11-8(3)13-10/h4-7H,1H2,2-3H3
InChIKeyLLJLGFUQAWWCRO-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.52
Rot. Bonds3

About 2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole

2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole (PubChem CID 123142500) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole
PubChem CID123142500
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole
SMILESC=CC=C(C=CC)c1nnc(C)o1
InChIInChI=1S/C10H12N2O/c1-4-6-9(7-5-2)10-12-11-8(3)13-10/h4-7H,1H2,2-3H3
InChIKeyLLJLGFUQAWWCRO-UHFFFAOYSA-N
XLogP2.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.52
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 2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole (CID 123142500) is 2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole is C=CC=C(C=CC)c1nnc(C)o1.
What is the InChIKey of 2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole?
The InChIKey is LLJLGFUQAWWCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-4-6-9(7-5-2)10-12-11-8(3)13-10/h4-7H,1H2,2-3H3.
What are the key properties of 2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole?
2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole has a molecular weight of 176.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 123142500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).